CID 33464

Brn 2800649

Structural Information

Molecular Formula
C27H26I6N4O8
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C27H26I6N4O8/c1-10(38)34-8-12-18(28)16(26(42)43)22(32)24(20(12)30)36-14(40)6-4-3-5-7-15(41)37-25-21(31)13(9-35-11(2)39)19(29)17(23(25)33)27(44)45/h3-9H2,1-2H3,(H,34,38)(H,35,39)(H,36,40)(H,37,41)(H,42,43)(H,44,45)
InChIKey
VIUSPLNTYLTBTQ-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[[7-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-7-oxoheptanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1295.6019 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1296.6092 228.5
[M+Na]+ 1318.5911 279.2
[M+NH4]+ 1313.6357 278.8
[M+K]+ 1334.5651 279.1
[M-H]- 1294.5946 279.0
[M+Na-2H]- 1316.5766 221.0
[M]+ 1295.6014 278.9
[M]- 1295.6024 278.9
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.