PubChemLite - D-4-hydroxyphenylglycine-l-seryl-l 4-hydroxyphenylglycine (C19H21N3O7)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1[C@H](C(=O)N[C@@H](CO)C(=O)N[C@@H](C2=CC=C(C=C2)O)C(=O)O)N)O

InChI

InChI=1S/C19H21N3O7/c20-15(10-1-5-12(24)6-2-10)18(27)21-14(9-23)17(26)22-16(19(28)29)11-3-7-13(25)8-4-11/h1-8,14-16,23-25H,9,20H2,(H,21,27)(H,22,26)(H,28,29)/t14-,15+,16-/m0/s1

InChIKey

ZYPJZNYMRGJBEP-XHSDSOJGSA-N

Compound name

(2S)-2-[[(2S)-2-[[(2R)-2-amino-2-(4-hydroxyphenyl)acetyl]amino]-3-hydroxypropanoyl]amino]-2-(4-hydroxyphenyl)acetic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	404.14522	190.7
[M+Na]+	426.12716	190.5
[M-H]-	402.13066	191.0
[M+NH4]+	421.17176	196.1
[M+K]+	442.10110	189.7
[M+H-H2O]+	386.13520	182.0
[M+HCOO]-	448.13614	205.7
[M+CH3COO]-	462.15179	223.9
[M+Na-2H]-	424.11261	186.7
[M]+	403.13739	185.8
[M]-	403.13849	185.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.14522

190.7

[M+Na]+

426.12716

190.5

[M-H]-

402.13066

191.0

[M+NH4]+

421.17176

196.1

[M+K]+

442.10110

189.7

[M+H-H2O]+

386.13520

182.0

[M+HCOO]-

448.13614

205.7

[M+CH3COO]-

462.15179

223.9

[M+Na-2H]-

424.11261

186.7

[M]+

403.13739

185.8

[M]-

403.13849

185.8

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

D-4-hydroxyphenylglycine-l-seryl-l 4-hydroxyphenylglycine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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