CID 136067437

Dtxsid00890448

Structural Information

Molecular Formula
C25H21N3O11S3
SMILES
C1=CC=C2C(=C1)C(=CC(=C2O)N=NC3=CC=C(C=C3)C(=O)NC4=CC(=CC=C4)S(=O)(=O)CCOS(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C25H21N3O11S3/c29-24-21-7-2-1-6-20(21)23(41(33,34)35)15-22(24)28-27-17-10-8-16(9-11-17)25(30)26-18-4-3-5-19(14-18)40(31,32)13-12-39-42(36,37)38/h1-11,14-15,29H,12-13H2,(H,26,30)(H,33,34,35)(H,36,37,38)
InChIKey
JROLQQBQUUZACN-UHFFFAOYSA-N
Compound name
4-hydroxy-3-[[4-[[3-(2-sulfooxyethylsulfonyl)phenyl]carbamoyl]phenyl]diazenyl]naphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

635.0338 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.04108 236.0
[M+Na]+ 658.02302 236.9
[M-H]- 634.02652 240.5
[M+NH4]+ 653.06762 234.5
[M+K]+ 673.99696 232.3
[M+H-H2O]+ 618.03106 226.2
[M+HCOO]- 680.03200 240.1
[M+CH3COO]- 694.04765 258.6
[M+Na-2H]- 656.00847 249.7
[M]+ 635.03325 241.2
[M]- 635.03435 241.2
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.