CID 33223

Benzoic acid, 3,3'-(sebacoyldiimino)bis(5-(butyramidomethyl)-2,4,6-triiodo-

Structural Information

Molecular Formula
C34H40I6N4O8
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C34H40I6N4O8/c1-3-11-19(45)41-15-17-25(35)23(33(49)50)29(39)31(27(17)37)43-21(47)13-9-7-5-6-8-10-14-22(48)44-32-28(38)18(16-42-20(46)12-4-2)26(36)24(30(32)40)34(51)52/h3-16H2,1-2H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKey
VQNIZCPAKWCPSU-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[[10-[3-[(butanoylamino)methyl]-5-carboxy-2,4,6-triiodoanilino]-10-oxodecanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1393.7114 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1394.7187 362.7
[M+Na]+ 1416.7006 364.3
[M-H]- 1392.7041 363.7
[M+NH4]+ 1411.7452 363.8
[M+K]+ 1432.6746 364.0
[M+H-H2O]+ 1376.7087 362.3
[M+HCOO]- 1438.7096 362.4
[M+CH3COO]- 1452.7253 262.1
[M+Na-2H]- 1414.6861 314.4
[M]+ 1393.7109 359.7
[M]- 1393.7119 359.7
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.