62155-80-0 (C23H19N3O7S)

Structural Information

Molecular Formula

SMILES

C1=CC=C2C(=C1)C(=O)C3=C(C2=O)C(=C(C=C3NC4=CC=C(C=C4)NCCC(=O)O)S(=O)(=O)O)N

InChI

InChI=1S/C23H19N3O7S/c24-21-17(34(31,32)33)11-16(26-13-7-5-12(6-8-13)25-10-9-18(27)28)19-20(21)23(30)15-4-2-1-3-14(15)22(19)29/h1-8,11,25-26H,9-10,24H2,(H,27,28)(H,31,32,33)

InChIKey

KHQMJGFYBHFROY-UHFFFAOYSA-N

Compound name

3-[4-[(4-amino-9,10-dioxo-3-sulfoanthracen-1-yl)amino]anilino]propanoic 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]+	482.101636	204.5
[M+Na]+	504.083578	210.0
[M-H]-	480.087084	209.2
[M+NH4]+	499.128183	211.3
[M+K]+	520.057518	205.5
[M+H-H2O]+	464.091620	196.0
[M+HCOO]-	526.092561	216.9
[M+CH3COO]-	540.108211	242.3
[M+Na-2H]-	502.069026	209.2
[M]+	481.09381142	206.7
[M]-	481.09490858	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

482.101636

204.5

[M+Na]+

504.083578

210.0

[M-H]-

480.087084

209.2

[M+NH4]+

499.128183

211.3

[M+K]+

520.057518

205.5

[M+H-H2O]+

464.091620

196.0

[M+HCOO]-

526.092561

216.9

[M+CH3COO]-

540.108211

242.3

[M+Na-2H]-

502.069026

209.2

[M]+

481.09381142

206.7

[M]-

481.09490858

206.7

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

62155-80-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe