CID 33212

Brn 2800862

Structural Information

Molecular Formula
C30H32I6N4O11
SMILES
CC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)C)I)I)C(=O)O)I
InChI
InChI=1S/C30H32I6N4O11/c1-13(41)37-11-15-21(31)19(29(45)46)25(35)27(23(15)33)39-17(43)3-5-49-7-9-51-10-8-50-6-4-18(44)40-28-24(34)16(12-38-14(2)42)22(32)20(26(28)36)30(47)48/h3-12H2,1-2H3,(H,37,41)(H,38,42)(H,39,43)(H,40,44)(H,45,46)(H,47,48)
InChIKey
YDVBPAKLORMETB-UHFFFAOYSA-N
Compound name
3-(acetamidomethyl)-5-[3-[2-[2-[3-[3-(acetamidomethyl)-5-carboxy-2,4,6-triiodoanilino]-3-oxopropoxy]ethoxy]ethoxy]propanoylamino]-2,4,6-triiodobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

1385.6335 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1386.6408 279.4
[M+Na]+ 1408.6227 279.8
[M+NH4]+ 1403.6673 279.6
[M+K]+ 1424.5967 279.8
[M-H]- 1384.6262 279.7
[M+Na-2H]- 1406.6082 323.8
[M]+ 1385.6330 279.6
[M]- 1385.6340 279.6
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.