CID 44145093

72749-85-0

Structural Information

Molecular Formula
C35H30N8O15S2
SMILES
CC(=O)C(C(=O)NC1=CC=C(C=C1)S(=O)(=O)O)N=NC2=C(C=C(C=C2)NC(=O)NC3=CC(=C(C=C3)N=NC(C(=O)C)C(=O)NC4=CC=C(C=C4)S(=O)(=O)O)C(=O)O)C(=O)O
InChI
InChI=1S/C35H30N8O15S2/c1-17(44)29(31(46)36-19-3-9-23(10-4-19)59(53,54)55)42-40-27-13-7-21(15-25(27)33(48)49)38-35(52)39-22-8-14-28(26(16-22)34(50)51)41-43-30(18(2)45)32(47)37-20-5-11-24(12-6-20)60(56,57)58/h3-16,29-30H,1-2H3,(H,36,46)(H,37,47)(H,48,49)(H,50,51)(H2,38,39,52)(H,53,54,55)(H,56,57,58)
InChIKey
SNBXVOZJAOQZAV-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-4-[[1,3-dioxo-1-(4-sulfoanilino)butan-2-yl]diazenyl]phenyl]carbamoylamino]-2-[[1,3-dioxo-1-(4-sulfoanilino)butan-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.1272 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.13448 263.7
[M+Na]+ 889.11642 272.1
[M+NH4]+ 884.16102 271.5
[M+K]+ 905.09036 266.1
[M-H]- 865.11992 265.7
[M+Na-2H]- 887.10187 295.2
[M]+ 866.12665 270.0
[M]- 866.12775 270.0
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.