CID 416416

Nsc78744

Structural Information

Molecular Formula
C37H29N9O7S
SMILES
CC1=CC(=C(C(=C1N)N=NC2=CC=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)N)N=NC4=CC=C(C=C4)C(=O)NC5=CC6=C(C=C5)C=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C37H29N9O7S/c1-20-16-31(34(39)35(33(20)38)46-43-26-11-9-25(10-12-26)41-44-28-13-15-32(47)30(19-28)37(49)50)45-42-24-6-2-21(3-7-24)36(48)40-27-8-4-23-18-29(54(51,52)53)14-5-22(23)17-27/h2-19,47H,38-39H2,1H3,(H,40,48)(H,49,50)(H,51,52,53)
InChIKey
CXFPVIYCRWPLIW-UHFFFAOYSA-N
Compound name
5-[[4-[[2,6-diamino-3-methyl-5-[[4-[(6-sulfonaphthalen-2-yl)carbamoyl]phenyl]diazenyl]phenyl]diazenyl]phenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

743.19104 Da
Monoisotopic Mass

6.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 744.19832 273.0
[M+Na]+ 766.18026 283.1
[M-H]- 742.18376 276.1
[M+NH4]+ 761.22486 279.2
[M+K]+ 782.15420 276.0
[M+H-H2O]+ 726.18830 254.5
[M+HCOO]- 788.18924 279.7
[M+CH3COO]- 802.20489 282.3
[M+Na-2H]- 764.16571 307.3
[M]+ 743.19049 319.9
[M]- 743.19159 319.9
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.