CID 93417

71701-30-9

Structural Information

Molecular Formula
C36H28N4O10S3
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=C4C=C(C=CC4=C3O)S(=O)(=O)O)S(=O)(=O)O)C)N=NC5=CC=C(C=C5)OS(=O)(=O)C6=CC=CC=C6
InChI
InChI=1S/C36H28N4O10S3/c1-22-18-24(8-16-32(22)38-37-27-10-12-28(13-11-27)50-53(48,49)29-6-4-3-5-7-29)25-9-17-33(23(2)19-25)39-40-35-34(52(45,46)47)21-26-20-30(51(42,43)44)14-15-31(26)36(35)41/h3-21,41H,1-2H3,(H,42,43,44)(H,45,46,47)
InChIKey
CWIPPUXLFUXCLB-UHFFFAOYSA-N
Compound name
3-[[4-[4-[[4-(benzenesulfonyloxy)phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

772.09674 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 773.10402 269.8
[M+Na]+ 795.08596 271.5
[M-H]- 771.08946 281.7
[M+NH4]+ 790.13056 263.8
[M+K]+ 811.05990 267.7
[M+H-H2O]+ 755.09400 256.5
[M+HCOO]- 817.09494 276.8
[M+CH3COO]- 831.11059 290.3
[M+Na-2H]- 793.07141 284.1
[M]+ 772.09619 275.9
[M]- 772.09729 275.9
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.