CID 33299

Brn 1523584

Structural Information

Molecular Formula
C32H32I6N4O8
SMILES
C1CC(=O)N(C1)CC2=C(C(=C(C(=C2I)NC(=O)CCCCCCC(=O)NC3=C(C(=C(C(=C3I)C(=O)O)I)CN4CCCC4=O)I)I)C(=O)O)I
InChI
InChI=1S/C32H32I6N4O8/c33-23-15(13-41-11-5-9-19(41)45)25(35)29(27(37)21(23)31(47)48)39-17(43)7-3-1-2-4-8-18(44)40-30-26(36)16(14-42-12-6-10-20(42)46)24(34)22(28(30)38)32(49)50/h1-14H2,(H,39,43)(H,40,44)(H,47,48)(H,49,50)
InChIKey
DTKCYDVNOMKMKW-UHFFFAOYSA-N
Compound name
3-[[8-[3-carboxy-2,4,6-triiodo-5-[(2-oxopyrrolidin-1-yl)methyl]anilino]-8-oxooctanoyl]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

1361.6488 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1362.6561 272.4
[M+Na]+ 1384.6380 261.1
[M-H]- 1360.6415 271.0
[M+NH4]+ 1379.6826 266.8
[M+K]+ 1400.6120 268.0
[M+H-H2O]+ 1344.6461 263.6
[M+HCOO]- 1406.6470 265.6
[M+CH3COO]- 1420.6627 260.5
[M+Na-2H]- 1382.6235 239.7
[M]+ 1361.6483 266.3
[M]- 1361.6493 266.3
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.