CID 52931130

Sm(d18:0/13:0)

Structural Information

Molecular Formula
C36H76N2O6P
SMILES
CCCCCCCCCCCCCCC[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCCCCCCC)O
InChI
InChI=1S/C36H75N2O6P/c1-6-8-10-12-14-16-18-19-20-21-23-25-27-29-35(39)34(33-44-45(41,42)43-32-31-38(3,4)5)37-36(40)30-28-26-24-22-17-15-13-11-9-7-2/h34-35,39H,6-33H2,1-5H3,(H-,37,40,41,42)/p+1/t34-,35+/m0/s1
InChIKey
VFRRSDQDVJLDFT-OIDHKYIRSA-O
Compound name
2-[hydroxy-[(2S,3R)-3-hydroxy-2-(tridecanoylamino)octadecoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

663.5441 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 664.55138 271.5
[M+Na]+ 686.53332 274.1
[M-H]- 662.53682 266.3
[M+NH4]+ 681.57792 274.4
[M+K]+ 702.50726 274.4
[M+H-H2O]+ 646.54136 254.5
[M+HCOO]- 708.54230 273.9
[M+CH3COO]- 722.55795 273.8
[M+Na-2H]- 684.51877 251.1
[M]+ 663.54355 265.3
[M]- 663.54465 265.3
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.