CID 416553

Nsc79715

Structural Information

Molecular Formula
C28H26N8O6S
SMILES
CC1=CC=C(C=C1)N=NC2=C(C(=C(C(=C2)C)N)N=NC3=CC(=C(C=C3)N=NC4=CC(=C(C(=C4)S(=O)(=O)O)O)C(=O)O)C)N
InChI
InChI=1S/C28H26N8O6S/c1-14-4-6-17(7-5-14)31-35-22-11-16(3)24(29)26(25(22)30)36-32-18-8-9-21(15(2)10-18)34-33-19-12-20(28(38)39)27(37)23(13-19)43(40,41)42/h4-13,37H,29-30H2,1-3H3,(H,38,39)(H,40,41,42)
InChIKey
VBBHCYVWGOKODU-UHFFFAOYSA-N
Compound name
5-[[4-[[2,6-diamino-3-methyl-5-[(4-methylphenyl)diazenyl]phenyl]diazenyl]-2-methylphenyl]diazenyl]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

602.1696 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 603.17688 244.7
[M+Na]+ 625.15882 249.5
[M-H]- 601.16232 260.1
[M+NH4]+ 620.20342 246.1
[M+K]+ 641.13276 247.4
[M+H-H2O]+ 585.16686 230.6
[M+HCOO]- 647.16780 270.1
[M+CH3COO]- 661.18345 287.6
[M+Na-2H]- 623.14427 284.4
[M]+ 602.16905 249.3
[M]- 602.17015 249.3
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.