CID 33357

Brn 2800803

Structural Information

Molecular Formula
C29H30I6N4O10
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C29H30I6N4O10/c1-12(40)36-10-14-20(30)18(28(44)45)24(34)26(22(14)32)38-16(42)4-8-48-6-3-7-49-9-5-17(43)39-27-23(33)15(11-37-13(2)41)21(31)19(25(27)35)29(46)47/h3-11H2,1-2H3,(H,36,40)(H,37,41)(H,38,42)(H,39,43)(H,44,45)(H,46,47)
InChIKey
ZCWWPYDIDTYMNK-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[3-[3-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]propoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1355.623 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1356.6303 310.0
[M+Na]+ 1378.6122 362.8
[M-H]- 1354.6157 362.5
[M+NH4]+ 1373.6568 362.5
[M+K]+ 1394.5862 309.0
[M+H-H2O]+ 1338.6203 307.8
[M+HCOO]- 1400.6212 361.1
[M+CH3COO]- 1414.6369 261.1
[M+Na-2H]- 1376.5977 313.2
[M]+ 1355.6225 311.8
[M]- 1355.6235 311.8
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.