Metabolite Sitagliptin M2 and M5 Metabolites

Name

Sitagliptin M2 and M5 Metabolites

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

Not Available

CAS number

Not Available

Weight

Average: 405.304
Monoisotopic: 405.102429037

Chemical Formula

C₁₆H₁₃F₆N₅O

InChI Key

HQGOPQYWCCXSMH-UHFFFAOYSA-N

InChI

InChI=1S/C16H13F6N5O/c17-9-4-11(19)10(18)2-7(9)1-8-3-14(28)26-6-13-24-25-15(16(20,21)22)27(13)5-12(26)23-8/h2,4,8,12,23H,1,3,5-6H2

IUPAC Name

6-(trifluoromethyl)-11-[(2,4,5-trifluorophenyl)methyl]-1,4,5,7,10-pentaazatricyclo[7.4.0.0^{3,7}]trideca-3,5-dien-13-one

SMILES

FC1=CC(F)=C(F)C=C1CC1CC(=O)N2CC3=NN=C(N3CC2N1)C(F)(F)F

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0000900000-2be31928185f5f3b80fe
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ue9-0005900000-e95e19a370fb3f821a00
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0udi-0006900000-eb62569a5fef9883e89d
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-0a4i-0001900000-17a084266f819b268001
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-059l-0396100000-749639fef3a1e0fe772a
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-0ik9-1955000000-3bec8dfbb0d86e764562

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	185.0851	predicted	DeepCCS 1.0 (2019)
[M+H]+	187.4431	predicted	DeepCCS 1.0 (2019)
[M+Na]+	194.47331	predicted	DeepCCS 1.0 (2019)

External Links

Not Available

Predicted Properties