CID 6455690

Dtxsid20889571

Structural Information

Molecular Formula
C33H28N6O12S2
SMILES
CC1=C(C=CC(=C1)NC2=CC(=O)C(=C(C2=O)C)NC3=CC(=C(C=C3)NC4=C(C=C(C=C4)[N+](=O)[O-])S(=O)(=O)O)C)NC5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O
InChI
InChI=1S/C33H28N6O12S2/c1-17-12-20(4-8-24(17)36-26-10-6-22(38(42)43)14-30(26)52(46,47)48)34-28-16-29(40)32(19(3)33(28)41)35-21-5-9-25(18(2)13-21)37-27-11-7-23(39(44)45)15-31(27)53(49,50)51/h4-16,34-37H,1-3H3,(H,46,47,48)(H,49,50,51)
InChIKey
ZDCBDHPAQAPTDR-UHFFFAOYSA-N
Compound name
2-[2-methyl-4-[[5-methyl-4-[3-methyl-4-(4-nitro-2-sulfoanilino)anilino]-3,6-dioxocyclohexa-1,4-dien-1-yl]amino]anilino]-5-nitrobenzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

764.12067 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 765.12795 243.4
[M+Na]+ 787.10989 255.7
[M-H]- 763.11339 251.0
[M+NH4]+ 782.15449 252.7
[M+K]+ 803.08383 246.1
[M+H-H2O]+ 747.11793 231.8
[M+HCOO]- 809.11887 254.0
[M+CH3COO]- 823.13452 277.2
[M+Na-2H]- 785.09534 289.2
[M]+ 764.12012 304.7
[M]- 764.12122 304.7
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.