CID 39908

Brn 2800946

Structural Information

Molecular Formula
C34H40I6N4O11
SMILES
CCCC(=O)NCC1=C(C(=C(C(=C1I)NC(=O)CCOCCOCCOCCC(=O)NC2=C(C(=C(C(=C2I)C(=O)O)I)CNC(=O)CCC)I)I)C(=O)O)I
InChI
InChI=1S/C34H40I6N4O11/c1-3-5-19(45)41-15-17-25(35)23(33(49)50)29(39)31(27(17)37)43-21(47)7-9-53-11-13-55-14-12-54-10-8-22(48)44-32-28(38)18(16-42-20(46)6-4-2)26(36)24(30(32)40)34(51)52/h3-16H2,1-2H3,(H,41,45)(H,42,46)(H,43,47)(H,44,48)(H,49,50)(H,51,52)
InChIKey
IUBZUALWPQQYOQ-UHFFFAOYSA-N
Compound name
3-[(butanoylamino)methyl]-5-[3-[2-[2-[3-[3-[(butanoylamino)methyl]-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

1441.6962 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 1442.7035 311.8
[M+Na]+ 1464.6854 312.1
[M-H]- 1440.6889 363.7
[M+NH4]+ 1459.7300 363.9
[M+K]+ 1480.6594 310.6
[M+H-H2O]+ 1424.6935 309.6
[M+HCOO]- 1486.6944 362.3
[M+CH3COO]- 1500.7101 262.7
[M+Na-2H]- 1462.6709 315.0
[M]+ 1441.6957 313.4
[M]- 1441.6967 313.4
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.