CID 33303

Brn 1523583

Structural Information

Molecular Formula
C31H30I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C31H30I6N4O8/c32-22-14(12-40-10-4-8-18(40)44)24(34)28(26(36)20(22)30(46)47)38-16(42)6-2-1-3-7-17(43)39-29-25(35)15(13-41-11-5-9-19(41)45)23(33)21(27(29)37)31(48)49/h1-13H2,(H,38,42)(H,39,43)(H,46,47)(H,48,49)
InChIKey
XDBXTDURSCEOFR-UHFFFAOYSA-N
Compound name
3-[[7-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-7-oxoheptanoyl]amino]-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1347.6332 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1348.6405 226.8
[M+Na]+ 1370.6224 219.2
[M+NH4]+ 1365.6670 222.5
[M+K]+ 1386.5964 220.2
[M-H]- 1346.6259 220.9
[M+Na-2H]- 1368.6079 219.6
[M]+ 1347.6327 223.2
[M]- 1347.6337 223.2
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.