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 283.2
[M+Na]+ 919.12698 287.9
[M-H]- 895.13048 290.9
[M+NH4]+ 914.17158 288.3
[M+K]+ 935.10092 278.5
[M+H-H2O]+ 879.13502 263.5
[M+HCOO]- 941.13596 288.5
[M+CH3COO]- 955.15161 290.8
[M+Na-2H]- 917.11243 319.3
[M]+ 896.13721 326.4
[M]- 896.13831 326.4
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.