CID 33213

Brn 2800923

Structural Information

Molecular Formula
C32H36I6N4O12
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C32H36I6N4O12/c1-15(43)39-13-17-23(33)21(31(47)48)27(37)29(25(17)35)41-19(45)3-5-51-7-9-53-11-12-54-10-8-52-6-4-20(46)42-30-26(36)18(14-40-16(2)44)24(34)22(28(30)38)32(49)50/h3-14H2,1-2H3,(H,39,43)(H,40,44)(H,41,45)(H,42,46)(H,47,48)(H,49,50)
InChIKey
OHDKFQMAJTYPTJ-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[3-[2-[2-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1429.6598 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1430.6671 279.8
[M+Na]+ 1452.6490 280.2
[M+NH4]+ 1447.6936 280.0
[M+K]+ 1468.6230 323.0
[M-H]- 1428.6525 280.1
[M+Na-2H]- 1450.6345 324.3
[M]+ 1429.6593 279.9
[M]- 1429.6603 279.9
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.