CID 514202

1-octadecanamido-2-octyloxypropyl-3-phosphocholine

Structural Information

Molecular Formula
C34H72N2O6P
SMILES
CCCCCCCCCCCCCCCCCC(=O)NCC(COP(=O)(O)OCC[N+](C)(C)C)OCCCCCCCC
InChI
InChI=1S/C34H71N2O6P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-23-25-27-34(37)35-31-33(40-29-26-24-13-11-9-7-2)32-42-43(38,39)41-30-28-36(3,4)5/h33H,6-32H2,1-5H3,(H-,35,37,38,39)/p+1
InChIKey
FDIAXXFNFXACFA-UHFFFAOYSA-O
Compound name
2-[hydroxy-[3-(octadecanoylamino)-2-octoxypropoxy]phosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

635.5128 Da
Monoisotopic Mass

10.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 636.52008 268.6
[M+Na]+ 658.50202 272.1
[M-H]- 634.50552 263.0
[M+NH4]+ 653.54662 272.2
[M+K]+ 674.47596 271.0
[M+H-H2O]+ 618.51006 252.4
[M+HCOO]- 680.51100 275.8
[M+CH3COO]- 694.52665 270.2
[M+Na-2H]- 656.48747 248.9
[M]+ 635.51225 263.3
[M]- 635.51335 263.3
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.