CID 5313597

61596-53-0

Structural Information

Molecular Formula
C48H97NO8P
SMILES
CCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCCCCCCCCCCCC
InChI
InChI=1S/C48H96NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-36-38-40-47(50)54-44-46(45-56-58(52,53)55-43-42-49(3,4)5)57-48(51)41-39-37-35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h46H,6-45H2,1-5H3/p+1/t46-/m1/s1
InChIKey
YKIOPDIXYAUOFN-YACUFSJGSA-O
Compound name
2-[[(2R)-2,3-di(icosanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

1
References

1681
Patents

846.6952 Da
Monoisotopic Mass

17.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 847.70248 306.2
[M+Na]+ 869.68442 307.1
[M+NH4]+ 864.72902 283.9
[M+K]+ 885.65836 311.0
[M-H]- 845.68792 299.7
[M+Na-2H]- 867.66987 291.6
[M]+ 846.69465 305.3
[M]- 846.69575 305.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe