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 277.6
[M+Na]+ 889.11642 282.5
[M-H]- 865.11992 285.1
[M+NH4]+ 884.16102 282.8
[M+K]+ 905.09036 273.6
[M+H-H2O]+ 849.12446 257.6
[M+HCOO]- 911.12540 283.2
[M+CH3COO]- 925.14105 285.6
[M+Na-2H]- 887.10187 313.4
[M]+ 866.12665 322.2
[M]- 866.12775 322.2
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.