CID 33222

25903-31-5

Structural Information

Molecular Formula
C33H38I6N4O8
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCCCCCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C33H38I6N4O8/c1-3-10-18(44)40-14-16-24(34)22(32(48)49)28(38)30(26(16)36)42-20(46)12-8-6-5-7-9-13-21(47)43-31-27(37)17(15-41-19(45)11-4-2)25(35)23(29(31)39)33(50)51/h3-15H2,1-2H3,(H,40,44)(H,41,45)(H,42,46)(H,43,47)(H,48,49)(H,50,51)
InChIKey
ZVVAYUDTNDEEJR-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[[9-[3-[(butanoylamino)methyl]-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

0
Patents

1379.6958 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1380.7031 279.7
[M+Na]+ 1402.6850 280.1
[M+NH4]+ 1397.7296 279.8
[M+K]+ 1418.6590 280.1
[M-H]- 1378.6885 279.9
[M+Na-2H]- 1400.6705 279.7
[M]+ 1379.6953 279.8
[M]- 1379.6963 279.8
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.