CID 106262

Einecs 267-989-0

Structural Information

Molecular Formula
C31H26N6O11S3
SMILES
CC1=C(C=CC(=C1)NC(=O)NC2=C(C=C(C=C2)N=NC3=CC(=CC=C3)S(=O)(=O)O)OC)N=NC4=CC5=C(C=C(C=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C31H26N6O11S3/c1-18-12-20(8-10-27(18)37-36-22-7-6-19-13-25(50(42,43)44)17-30(26(19)15-22)51(45,46)47)32-31(38)33-28-11-9-23(16-29(28)48-2)35-34-21-4-3-5-24(14-21)49(39,40)41/h3-17H,1-2H3,(H2,32,33,38)(H,39,40,41)(H,42,43,44)(H,45,46,47)
InChIKey
HIGNMWFYSLDTEV-UHFFFAOYSA-N
Compound name
7-[[4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]-2-methylphenyl]diazenyl]naphthalene-1,3-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

754.08215 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 755.08943 249.7
[M+Na]+ 777.07137 256.4
[M+NH4]+ 772.11597 254.2
[M+K]+ 793.04531 252.8
[M-H]- 753.07487 248.3
[M+Na-2H]- 775.05682 274.6
[M]+ 754.08160 252.5
[M]- 754.08270 252.5
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.