CID 33300

Brn 1523590

Structural Information

Molecular Formula
C33H34I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C33H34I6N4O8/c34-24-16(14-42-12-6-10-20(42)46)26(36)30(28(38)22(24)32(48)49)40-18(44)8-4-2-1-3-5-9-19(45)41-31-27(37)17(15-43-13-7-11-21(43)47)25(35)23(29(31)39)33(50)51/h1-15H2,(H,40,44)(H,41,45)(H,48,49)(H,50,51)
InChIKey
UIXGQHGQJYKCFU-UHFFFAOYSA-N
Compound name
3-[[9-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-9-oxononanoyl]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

1375.6646 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1376.6719 273.6
[M+Na]+ 1398.6538 262.3
[M-H]- 1374.6573 272.2
[M+NH4]+ 1393.6984 268.0
[M+K]+ 1414.6278 269.2
[M+H-H2O]+ 1358.6619 264.8
[M+HCOO]- 1420.6628 266.7
[M+CH3COO]- 1434.6785 260.8
[M+Na-2H]- 1396.6393 240.8
[M]+ 1375.6641 267.6
[M]- 1375.6651 267.6
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.