CID 33210

Brn 2800602

Structural Information

Molecular Formula
C26H24I6N4O8
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C26H24I6N4O8/c1-9(37)33-7-11-17(27)15(25(41)42)21(31)23(19(11)29)35-13(39)5-3-4-6-14(40)36-24-20(30)12(8-34-10(2)38)18(28)16(22(24)32)26(43)44/h3-8H2,1-2H3,(H,33,37)(H,34,38)(H,35,39)(H,36,40)(H,41,42)(H,43,44)
InChIKey
GLRANBSLTPAMQG-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[[6-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-6-oxohexanoyl]amino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1281.5862 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1282.5935 228.0
[M+Na]+ 1304.5754 220.4
[M+NH4]+ 1299.6200 278.7
[M+K]+ 1320.5494 278.9
[M-H]- 1280.5789 278.9
[M+Na-2H]- 1302.5609 220.6
[M]+ 1281.5857 224.3
[M]- 1281.5867 224.3
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.