CID 413243

Nsc45617

Structural Information

Molecular Formula
C31H24N6O12S3
SMILES
CC(=O)NC1=C(C=C2C=C(C(=C(C2=C1)O)N=NC3=CC=C(C=C3)C(=O)NC4=CC=C(C=C4)N=NC5=CC=C(C=C5)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H24N6O12S3/c1-17(38)32-26-16-25-19(14-27(26)51(44,45)46)15-28(52(47,48)49)29(30(25)39)37-36-21-4-2-18(3-5-21)31(40)33-20-6-8-22(9-7-20)34-35-23-10-12-24(13-11-23)50(41,42)43/h2-16,39H,1H3,(H,32,38)(H,33,40)(H,41,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
DVROPABFANSCGB-UHFFFAOYSA-N
Compound name
6-acetamido-4-hydroxy-3-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

768.06146 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 769.06874 262.0
[M+Na]+ 791.05068 274.0
[M-H]- 767.05418 266.4
[M+NH4]+ 786.09528 268.6
[M+K]+ 807.02462 262.2
[M+H-H2O]+ 751.05872 246.5
[M+HCOO]- 813.05966 269.5
[M+CH3COO]- 827.07531 272.4
[M+Na-2H]- 789.03613 288.7
[M]+ 768.06091 304.2
[M]- 768.06201 304.2
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.