CID 416410

Nsc78738

Structural Information

Molecular Formula
C31H26N6O8S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC4=CC(=C(C(=C4C=C3)O)N=NC5=C(C=C(C=C5)S(=O)(=O)O)C)S(=O)(=O)O
InChI
InChI=1S/C31H26N6O8S2/c1-17-13-22(33-31(39)19-3-5-21(32)6-4-19)8-11-26(17)35-34-23-7-10-25-20(15-23)16-28(47(43,44)45)29(30(25)38)37-36-27-12-9-24(14-18(27)2)46(40,41)42/h3-16,38H,32H2,1-2H3,(H,33,39)(H,40,41,42)(H,43,44,45)
InChIKey
WUSSEEVJEVNPAB-UHFFFAOYSA-N
Compound name
7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(2-methyl-4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

674.12537 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 675.13265 250.2
[M+Na]+ 697.11459 253.0
[M-H]- 673.11809 261.7
[M+NH4]+ 692.15919 248.3
[M+K]+ 713.08853 249.7
[M+H-H2O]+ 657.12263 237.7
[M+HCOO]- 719.12357 263.9
[M+CH3COO]- 733.13922 285.8
[M+Na-2H]- 695.10004 284.2
[M]+ 674.12482 297.9
[M]- 674.12592 297.9
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.