CID 415007

Nsc 65856

Structural Information

Molecular Formula
C38H30N10O6S2
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)S(=O)(=O)O)N)N=NC4=CC=C(C=C4)SC5=CC=C(C=C5)N=NC6=CC(=C(C=C6)O)C(=O)O
InChI
InChI=1S/C38H30N10O6S2/c1-22-20-33(36(40)37(35(22)39)48-45-24-4-2-23(3-5-24)41-42-27-10-17-31(18-11-27)56(52,53)54)47-44-26-8-15-30(16-9-26)55-29-13-6-25(7-14-29)43-46-28-12-19-34(49)32(21-28)38(50)51/h2-21,49H,39-40H2,1H3,(H,50,51)(H,52,53,54)
InChIKey
JUBYYWGZHFFWRG-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,4-diamino-5-methyl-3-[[4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]sulfanylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

786.17914 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 787.18642 291.6
[M+Na]+ 809.16836 304.1
[M-H]- 785.17186 295.6
[M+NH4]+ 804.21296 298.8
[M+K]+ 825.14230 295.5
[M+H-H2O]+ 769.17640 273.7
[M+HCOO]- 831.17734 298.9
[M+CH3COO]- 845.19299 300.9
[M+Na-2H]- 807.15381 325.5
[M]+ 786.17859 343.6
[M]- 786.17969 343.6
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.