CID 44148108

72749-83-8

Structural Information

Molecular Formula
C37H34N8O17S2
SMILES
CC(=O)C(C(=O)NC1=C(C=CC(=C1)S(=O)(=O)O)OC)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/C37H34N8O17S2/c1-17(46)31(33(48)40-27-15-21(63(55,56)57)7-11-29(27)61-3)44-42-25-9-5-19(13-23(25)35(50)51)38-37(54)39-20-6-10-26(24(14-20)36(52)53)43-45-32(18(2)47)34(49)41-28-16-22(64(58,59)60)8-12-30(28)62-4/h5-16,31-32H,1-4H3,(H,40,48)(H,41,49)(H,50,51)(H,52,53)(H2,38,39,54)(H,55,56,57)(H,58,59,60)
InChIKey
MMUCUHFZZPHBBX-UHFFFAOYSA-N
Compound name
5-[[3-carboxy-4-[[1-(2-methoxy-5-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]phenyl]carbamoylamino]-2-[[1-(2-methoxy-5-sulfoanilino)-1,3-dioxobutan-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

926.1483 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 927.15558 273.7
[M+Na]+ 949.13752 282.1
[M+NH4]+ 944.18212 281.6
[M+K]+ 965.11146 276.3
[M-H]- 925.14102 276.0
[M+Na-2H]- 947.12297 305.9
[M]+ 926.14775 280.2
[M]- 926.14885 280.2
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.