CID 52931136

Sm(d18:2/15:0)

Structural Information

Molecular Formula
C38H76N2O6P
SMILES
CCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)[C@@H](/C=C/CCCCCCCC/C=C\CCC)O
InChI
InChI=1S/C38H75N2O6P/c1-6-8-10-12-14-16-18-20-21-23-25-27-29-31-37(41)36(35-46-47(43,44)45-34-33-40(3,4)5)39-38(42)32-30-28-26-24-22-19-17-15-13-11-9-7-2/h10,12,29,31,36-37,41H,6-9,11,13-28,30,32-35H2,1-5H3,(H-,39,42,43,44)/p+1/b12-10-,31-29+/t36-,37+/m0/s1
InChIKey
YHBBZTIPONDTRX-TVUHHANTSA-O
Compound name
2-[hydroxy-[(2S,3R,4E,14Z)-3-hydroxy-2-(pentadecanoylamino)octadeca-4,14-dienoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

687.5441 Da
Monoisotopic Mass

10.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.55138 272.9
[M+Na]+ 710.53332 276.4
[M-H]- 686.53682 268.6
[M+NH4]+ 705.57792 276.4
[M+K]+ 726.50726 276.6
[M+H-H2O]+ 670.54136 255.8
[M+HCOO]- 732.54230 276.2
[M+CH3COO]- 746.55795 276.3
[M+Na-2H]- 708.51877 252.8
[M]+ 687.54355 266.4
[M]- 687.54465 266.4
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.