CID 52931220

Sm(d17:1/26:1)

Structural Information

Molecular Formula
C48H96N2O6P
SMILES
CCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCCCCC/C=C\CCCCCCCC)O
InChI
InChI=1S/C48H95N2O6P/c1-6-8-10-12-14-16-18-20-21-22-23-24-25-26-27-28-29-30-32-34-36-38-40-42-48(52)49-46(45-56-57(53,54)55-44-43-50(3,4)5)47(51)41-39-37-35-33-31-19-17-15-13-11-9-7-2/h20-21,39,41,46-47,51H,6-19,22-38,40,42-45H2,1-5H3,(H-,49,52,53,54)/p+1/b21-20-,41-39+/t46-,47+/m0/s1
InChIKey
MFOZKYNROBQPRM-VKGJADIPSA-O
Compound name
2-[[(E,2S,3R)-2-[[(Z)-hexacos-17-enoyl]amino]-3-hydroxyheptadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

827.7006 Da
Monoisotopic Mass

16.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 828.70788 304.0
[M+Na]+ 850.68982 305.5
[M-H]- 826.69332 295.9
[M+NH4]+ 845.73442 307.3
[M+K]+ 866.66376 310.0
[M+H-H2O]+ 810.69786 285.9
[M+HCOO]- 872.69880 303.4
[M+CH3COO]- 886.71445 303.0
[M+Na-2H]- 848.67527 280.0
[M]+ 827.70005 298.1
[M]- 827.70115 298.1
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.