CID 165120

Salicylglutamic acid

Structural Information

Molecular Formula

C₁₂H₁₃NO₆

SMILES

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

InChI

InChI=1S/C12H13NO6/c14-9-4-2-1-3-7(9)11(17)13-8(12(18)19)5-6-10(15)16/h1-4,8,14H,5-6H2,(H,13,17)(H,15,16)(H,18,19)/t8-/m0/s1

InChIKey

SLCAFYIDOSJSMB-QMMMGPOBSA-N

Compound name

(2S)-2-[(2-hydroxybenzoyl)amino]pentanedioic acid

Related CIDs

2D Structure

compound 2d structure

2
Annotation Hits: 1
References: 6
Patents: 267.07428 Da
Monoisotopic Mass: 0.9
XlogP (predicted)

Profile

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]+	268.08156	157.1
[M+Na]+	290.06350	161.2
[M-H]-	266.06700	156.4
[M+NH4]+	285.10810	170.4
[M+K]+	306.03744	159.9
[M+H-H2O]+	250.07154	150.6
[M+HCOO]-	312.07248	175.0
[M+CH3COO]-	326.08813	192.5
[M+Na-2H]-	288.04895	157.1
[M]+	267.07373	155.9
[M]-	267.07483	155.9

Literature stripe

literature stripe

Patent stripe

patents stripe