CID 136144086

Einecs 266-264-6

Structural Information

Molecular Formula
C33H26N6O9S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=C(C=CC(=C3O)N=NC4=C(C=CC(=C4)S(=O)(=O)O)O)O)C)N=NC5=CC(=C(C=C5)O)C(=O)O
InChI
InChI=1S/C33H26N6O9S/c1-17-13-19(3-7-24(17)35-34-21-5-10-28(40)23(15-21)33(44)45)20-4-8-25(18(2)14-20)36-39-31-30(42)12-9-26(32(31)43)37-38-27-16-22(49(46,47)48)6-11-29(27)41/h3-16,40-43H,1-2H3,(H,44,45)(H,46,47,48)
InChIKey
ROEWMWSFUAQPCA-UHFFFAOYSA-N
Compound name
5-[[4-[4-[[2,6-dihydroxy-3-[(2-hydroxy-5-sulfophenyl)diazenyl]phenyl]diazenyl]-3-methylphenyl]-2-methylphenyl]diazenyl]-2-hydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

682.1482 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 683.15548 261.1
[M+Na]+ 705.13742 272.1
[M-H]- 681.14092 263.7
[M+NH4]+ 700.18202 266.9
[M+K]+ 721.11136 261.5
[M+H-H2O]+ 665.14546 243.5
[M+HCOO]- 727.14640 267.9
[M+CH3COO]- 741.16205 291.1
[M+Na-2H]- 703.12287 290.9
[M]+ 682.14765 299.5
[M]- 682.14875 299.5
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.