Dtxsid70863008 (C23H19N3O6S)

Structural Information

Molecular Formula

SMILES

CC(=O)CNC1=CC=C(C=C1)NC2=CC(=C(C3=C2C(=O)C4=CC=CC=C4C3=O)N)S(=O)(=O)O

InChI

InChI=1S/C23H19N3O6S/c1-12(27)11-25-13-6-8-14(9-7-13)26-17-10-18(33(30,31)32)21(24)20-19(17)22(28)15-4-2-3-5-16(15)23(20)29/h2-10,25-26H,11,24H2,1H3,(H,30,31,32)

InChIKey

WQPVCUAYWXYGSD-UHFFFAOYSA-N

Compound name

1-amino-9,10-dioxo-4-[4-(2-oxopropylamino)anilino]anthracene-2-sulfonic 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]+	466.106736	203.3
[M+Na]+	488.088678	209.8
[M-H]-	464.092184	209.5
[M+NH4]+	483.133283	211.6
[M+K]+	504.062618	204.9
[M+H-H2O]+	448.096720	194.7
[M+HCOO]-	510.097661	217.0
[M+CH3COO]-	524.113311	241.6
[M+Na-2H]-	486.074126	207.7
[M]+	465.09891142	205.8
[M]-	465.10000858	205.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.106736

203.3

[M+Na]+

488.088678

209.8

[M-H]-

464.092184

209.5

[M+NH4]+

483.133283

211.6

[M+K]+

504.062618

204.9

[M+H-H2O]+

448.096720

194.7

[M+HCOO]-

510.097661

217.0

[M+CH3COO]-

524.113311

241.6

[M+Na-2H]-

486.074126

207.7

[M]+

465.09891142

205.8

[M]-

465.10000858

205.8

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

Dtxsid70863008

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe