CID 33208

Brn 2800695

Structural Information

Molecular Formula
C29H30I6N4O8
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C29H30I6N4O8/c1-12(40)36-10-14-20(30)18(28(44)45)24(34)26(22(14)32)38-16(42)8-6-4-3-5-7-9-17(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
AZQHFPSJBZBCNP-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[[9-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-9-oxononanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

47
Patents

1323.6332 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1324.6405 279.1
[M+Na]+ 1346.6224 279.5
[M+NH4]+ 1341.6670 279.2
[M+K]+ 1362.5964 279.4
[M-H]- 1322.6259 279.3
[M+Na-2H]- 1344.6079 279.1
[M]+ 1323.6327 279.2
[M]- 1323.6337 279.2
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

patents stripe