CID 416417

Nsc78745

Structural Information

Molecular Formula
C37H30N8O8S2
SMILES
CC1=C(C=CC(=C1)NC(=O)C2=CC=C(C=C2)N)N=NC3=CC(=C(C=C3)N=NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)C
InChI
InChI=1S/C37H30N8O8S2/c1-21-17-27(39-37(47)23-3-5-25(38)6-4-23)10-15-32(21)43-41-28-11-16-33(22(2)18-28)44-42-29-9-14-31-24(19-29)20-34(55(51,52)53)35(36(31)46)45-40-26-7-12-30(13-8-26)54(48,49)50/h3-20,46H,38H2,1-2H3,(H,39,47)(H,48,49,50)(H,51,52,53)
InChIKey
WWCSCPADJCGIHC-UHFFFAOYSA-N
Compound name
7-[[4-[[4-[(4-aminobenzoyl)amino]-2-methylphenyl]diazenyl]-2-methylphenyl]diazenyl]-4-hydroxy-3-[(4-sulfophenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

778.1628 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 779.17008 279.3
[M+Na]+ 801.15202 291.8
[M-H]- 777.15552 283.3
[M+NH4]+ 796.19662 286.2
[M+K]+ 817.12596 281.3
[M+H-H2O]+ 761.16006 262.0
[M+HCOO]- 823.16100 286.7
[M+CH3COO]- 837.17665 289.1
[M+Na-2H]- 799.13747 310.0
[M]+ 778.16225 326.6
[M]- 778.16335 326.6
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.