PubChemLite - Chembl88610 (C24H26N4O8)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=CC(=C(C=C1)NC(=O)CCCCC(=O)NC2=C(C=C(C=C2)NC(=O)C)C(=O)O)C(=O)O

InChI

InChI=1S/C24H26N4O8/c1-13(29)25-15-7-9-19(17(11-15)23(33)34)27-21(31)5-3-4-6-22(32)28-20-10-8-16(26-14(2)30)12-18(20)24(35)36/h7-12H,3-6H2,1-2H3,(H,25,29)(H,26,30)(H,27,31)(H,28,32)(H,33,34)(H,35,36)

InChIKey

JBGDRCSZUVDZBW-UHFFFAOYSA-N

Compound name

5-acetamido-2-[[6-(4-acetamido-2-carboxyanilino)-6-oxohexanoyl]amino]benzoic 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]+	499.18233	215.3
[M+Na]+	521.16427	215.1
[M-H]-	497.16777	218.6
[M+NH4]+	516.20887	218.4
[M+K]+	537.13821	215.0
[M+H-H2O]+	481.17231	205.2
[M+HCOO]-	543.17325	233.7
[M+CH3COO]-	557.18890	250.1
[M+Na-2H]-	519.14972	210.4
[M]+	498.17450	215.8
[M]-	498.17560	215.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

499.18233

215.3

[M+Na]+

521.16427

215.1

[M-H]-

497.16777

218.6

[M+NH4]+

516.20887

218.4

[M+K]+

537.13821

215.0

[M+H-H2O]+

481.17231

205.2

[M+HCOO]-

543.17325

233.7

[M+CH3COO]-

557.18890

250.1

[M+Na-2H]-

519.14972

210.4

[M]+

498.17450

215.8

[M]-

498.17560

215.8

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

Chembl88610

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe