CID 16045366

Iopofosine

Structural Information

Molecular Formula
C29H54INO4P
SMILES
C[N+](C)(C)CCOP(=O)(O)OCCCCCCCCCCCCCCCCCCC1=CC=C(C=C1)[131I]
InChI
InChI=1S/C29H53INO4P/c1-31(2,3)25-27-35-36(32,33)34-26-19-17-15-13-11-9-7-5-4-6-8-10-12-14-16-18-20-28-21-23-29(30)24-22-28/h21-24H,4-20,25-27H2,1-3H3/p+1/i30+4
InChIKey
ZOAIEFWMQLYMTF-YRKXUXMHSA-O
Compound name
2-[hydroxy-[18-(4-(131I)iodanylphenyl)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

14
References

1433
Patents

642.28516 Da
Monoisotopic Mass

9.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.29244 259.1
[M+Na]+ 665.27438 264.8
[M-H]- 641.27788 250.3
[M+NH4]+ 660.31898 260.3
[M+K]+ 681.24832 259.3
[M+H-H2O]+ 625.28242 257.8
[M+HCOO]- 687.28336 278.6
[M+CH3COO]- 701.29901 252.4
[M+Na-2H]- 663.25983 242.3
[M]+ 642.28461 253.8
[M]- 642.28571 253.8
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.