CID 6454755

6391-32-8

Structural Information

Molecular Formula
C36H32N8O16S2
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=C(C=CC(=C4)S(=O)(=O)O)OC)C(=O)O)C(=O)O
InChI
InChI=1S/C36H32N8O16S2/c1-17(45)30(32(47)37-19-4-8-22(9-5-19)61(54,55)56)43-41-26-11-6-20(14-24(26)34(49)50)38-36(53)39-21-7-12-27(25(15-21)35(51)52)42-44-31(18(2)46)33(48)40-28-16-23(62(57,58)59)10-13-29(28)60-3/h4-16,30-31H,1-3H3,(H,37,47)(H,40,48)(H,49,50)(H,51,52)(H2,38,39,53)(H,54,55,56)(H,57,58,59)
InChIKey
IMFBYRSMJHNYFR-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-4-[[1-(2-methoxy-5-sulfoanilino)-1,3-dioxobutan-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

896.13776 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 897.14504 268.7
[M+Na]+ 919.12698 277.1
[M+NH4]+ 914.17158 276.5
[M+K]+ 935.10092 271.2
[M-H]- 895.13048 270.8
[M+Na-2H]- 917.11243 300.5
[M]+ 896.13721 275.1
[M]- 896.13831 275.1
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.