CID 166387

72968-80-0

Structural Information

Molecular Formula
C35H26N6O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)OC2=CC=C(C=C2)N=NC3=C4C=CC(=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)38-39-32-18-19-33(31-21-29(53(44,45)46)15-16-30(31)32)40-37-24-6-4-23(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
JOVVUIVZPLIUFQ-UHFFFAOYSA-N
Compound name
5-[[4-(4-methylphenyl)sulfonyloxyphenyl]diazenyl]-8-[[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 258.2
[M+Na]+ 825.07137 272.6
[M-H]- 801.07487 264.9
[M+NH4]+ 820.11597 267.0
[M+K]+ 841.04531 260.0
[M+H-H2O]+ 785.07941 244.3
[M+HCOO]- 847.08035 268.0
[M+CH3COO]- 861.09600 289.6
[M+Na-2H]- 823.05682 291.7
[M]+ 802.08160 314.0
[M]- 802.08270 314.0
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.