CID 5312989

1,2-didecanoyl-sn-glycero-3-phosphocholine

Structural Information

Molecular Formula
C28H57NO8P
SMILES
CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCCCC
InChI
InChI=1S/C28H56NO8P/c1-6-8-10-12-14-16-18-20-27(30)34-24-26(25-36-38(32,33)35-23-22-29(3,4)5)37-28(31)21-19-17-15-13-11-9-7-2/h26H,6-25H2,1-5H3/p+1/t26-/m1/s1
InChIKey
MLKLDGSYMHFAOC-AREMUKBSSA-O
Compound name
2-[[(2R)-2,3-di(decanoyloxy)propoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

16
References

3862
Patents

566.3822 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.38948 241.9
[M+Na]+ 589.37142 245.8
[M-H]- 565.37492 240.2
[M+NH4]+ 584.41602 250.2
[M+K]+ 605.34536 243.1
[M+H-H2O]+ 549.37946 228.5
[M+HCOO]- 611.38040 251.9
[M+CH3COO]- 625.39605 250.8
[M+Na-2H]- 587.35687 226.2
[M]+ 566.38165 240.1
[M]- 566.38275 240.1
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