CID 413247

Nsc45621

Structural Information

Molecular Formula
C34H26N6O8S2
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=CC6=C(C=C5)C=C(C=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C34H26N6O8S2/c1-19-14-25(36-34(42)20-2-6-24(35)7-3-20)10-13-30(19)39-37-27-9-12-29-23(16-27)18-31(50(46,47)48)32(33(29)41)40-38-26-8-4-22-17-28(49(43,44)45)11-5-21(22)15-26/h2-18,41H,35H2,1H3,(H,36,42)(H,43,44,45)(H,46,47,48)
InChIKey
SUCVNJJGJQUCBI-UHFFFAOYSA-N
Compound name
7-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(6-sulfonaphthalen-2-yl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.12537 Da
Monoisotopic Mass

5.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.13265 262.0
[M+Na]+ 733.11459 275.0
[M-H]- 709.11809 265.4
[M+NH4]+ 728.15919 268.9
[M+K]+ 749.08853 264.1
[M+H-H2O]+ 693.12263 241.0
[M+HCOO]- 755.12357 269.9
[M+CH3COO]- 769.13922 290.9
[M+Na-2H]- 731.10004 288.8
[M]+ 710.12482 306.9
[M]- 710.12592 306.9
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.