CID 166389

72968-81-1

Structural Information

Molecular Formula
C35H26N6O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=CC=C(C=C5)NC6=C(C=C(C=C6)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C35H26N6O11S3/c1-22-2-13-28(14-3-22)55(50,51)52-27-11-8-25(9-12-27)38-40-33-19-18-32(30-16-15-29(21-31(30)33)53(44,45)46)39-37-24-6-4-23(5-7-24)36-34-17-10-26(41(42)43)20-35(34)54(47,48)49/h2-21,36H,1H3,(H,44,45,46)(H,47,48,49)
InChIKey
FSOCPGAIDKKLAY-UHFFFAOYSA-N
Compound name
8-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-5-[[4-(4-nitro-2-sulfoanilino)phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

802.08215 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 803.08943 255.9
[M+Na]+ 825.07137 262.8
[M+NH4]+ 820.11597 260.7
[M+K]+ 841.04531 260.1
[M-H]- 801.07487 255.4
[M+Na-2H]- 823.05682 282.5
[M]+ 802.08160 259.2
[M]- 802.08270 259.2
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.