CID 33219

Brn 2800860

Structural Information

Molecular Formula
C31H34I6N4O10
SMILES
CCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CC)I)I)C(=O)O)I
InChI
InChI=1S/C31H34I6N4O10/c1-3-16(42)38-12-14-22(32)20(30(46)47)26(36)28(24(14)34)40-18(44)6-10-50-8-5-9-51-11-7-19(45)41-29-25(35)15(13-39-17(43)4-2)23(33)21(27(29)37)31(48)49/h3-13H2,1-2H3,(H,38,42)(H,39,43)(H,40,44)(H,41,45)(H,46,47)(H,48,49)
InChIKey
MJOBKBZNCGOLLJ-UHFFFAOYSA-N
Compound name
3-[3-[3-[3-[3-carboxy-2,4,6-triiodo-5-[(propanoylamino)methyl]anilino]-3-oxopropoxy]propoxy]propanoylamino]-2,4,6-triiodo-5-[(propanoylamino)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1383.6543 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1384.6616 361.7
[M+Na]+ 1406.6435 363.3
[M-H]- 1382.6470 363.0
[M+NH4]+ 1401.6881 363.0
[M+K]+ 1422.6175 362.8
[M+H-H2O]+ 1366.6516 361.5
[M+HCOO]- 1428.6525 361.6
[M+CH3COO]- 1442.6682 261.7
[M+Na-2H]- 1404.6290 313.9
[M]+ 1383.6538 312.4
[M]- 1383.6548 312.4
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.