Metabolite 4-(4-guanidinobenzoyloxy)phenylacetic Acid

Name

4-(4-guanidinobenzoyloxy)phenylacetic Acid

Description

Not Available

Structure

Similar Structures

Synonyms

Not Available

UNII

487JA5G388

CAS number

Not Available

Weight

Average: 313.313
Monoisotopic: 313.106255975

Chemical Formula

C₁₆H₁₅N₃O₄

InChI Key

XTKGXPFBKPYFDW-UHFFFAOYSA-N

InChI

InChI=1S/C16H15N3O4/c17-16(18)19-12-5-3-11(4-6-12)15(22)23-13-7-1-10(2-8-13)9-14(20)21/h1-8H,9H2,(H,20,21)(H4,17,18,19)

IUPAC Name

2-[4-(4-carbamimidamidobenzoyloxy)phenyl]acetic acid

SMILES

NC(=N)NC1=CC=C(C=C1)C(=O)OC1=CC=C(CC(O)=O)C=C1

Reactions

Spectra

Spectrum	Spectrum Type	Splash Key
Predicted MS/MS Spectrum - 10V, Positive (Annotated)	Predicted LC-MS/MS	splash10-03di-0900000000-8dfecf5b84c72aa66af2
Predicted MS/MS Spectrum - 10V, Negative (Annotated)	Predicted LC-MS/MS	splash10-03ml-2094000000-a0d881d0319ef59928c8
Predicted MS/MS Spectrum - 20V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-0900000000-f1dc29a6ca8c6b677b21
Predicted MS/MS Spectrum - 20V, Negative (Annotated)	Predicted LC-MS/MS	splash10-00fr-2190000000-c4f8bc23b7b03004dfdf
Predicted MS/MS Spectrum - 40V, Positive (Annotated)	Predicted LC-MS/MS	splash10-00di-1920000000-dd83f67a25cc9f16f8fe
Predicted MS/MS Spectrum - 40V, Negative (Annotated)	Predicted LC-MS/MS	splash10-004l-9580000000-889518ab2bcfdddfd992

Chromatographic Properties

Adduct	CCS Value (Å²)	Source type	Source
[M-H]-	173.48488	predicted	DeepCCS 1.0 (2019)
[M+H]+	175.84288	predicted	DeepCCS 1.0 (2019)
[M+Na]+	182.56255	predicted	DeepCCS 1.0 (2019)

External Links

Predicted Properties