CID 57369749

Egg yolk lecithin

Structural Information

Molecular Formula
C35H67NO7P
SMILES
CCCCCCCCC(=O)OC(COC(=O)CCCCCCCC=CCC=CCCCCC)COP(=O)(CC[N+](C)(C)C)O
InChI
InChI=1S/C35H66NO7P/c1-6-8-10-12-14-15-16-17-18-19-20-21-22-24-25-27-34(37)41-31-33(32-42-44(39,40)30-29-36(3,4)5)43-35(38)28-26-23-13-11-9-7-2/h14-15,17-18,33H,6-13,16,19-32H2,1-5H3/p+1
InChIKey
JQWAHKMIYCERGA-UHFFFAOYSA-O
Compound name
2-[hydroxy-(2-nonanoyloxy-3-octadeca-9,12-dienoyloxypropoxy)phosphoryl]ethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

18458
Patents

644.4655 Da
Monoisotopic Mass

9.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 645.47278 259.0
[M+Na]+ 667.45472 263.2
[M-H]- 643.45822 255.6
[M+NH4]+ 662.49932 267.0
[M+K]+ 683.42866 262.6
[M+H-H2O]+ 627.46276 244.7
[M+HCOO]- 689.46370 267.9
[M+CH3COO]- 703.47935 265.5
[M+Na-2H]- 665.44017 241.6
[M]+ 644.46495 256.3
[M]- 644.46605 256.3
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.