CID 52931164

Sm(d19:1/17:1)

Structural Information

Molecular Formula
C41H82N2O6P
SMILES
CCCCCCCCCCCCCC/C=C/[C@H]([C@H](COP(=O)(O)OCC[N+](C)(C)C)NC(=O)CCCCCCC/C=C\CCCCCCC)O
InChI
InChI=1S/C41H81N2O6P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-40(44)39(38-49-50(46,47)48-37-36-43(3,4)5)42-41(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h19,21,32,34,39-40,44H,6-18,20,22-31,33,35-38H2,1-5H3,(H-,42,45,46,47)/p+1/b21-19-,34-32+/t39-,40+/m0/s1
InChIKey
DELUIIJGTFULDH-GJEZKOHMSA-O
Compound name
2-[[(E,2S,3R)-2-[[(Z)-heptadec-9-enoyl]amino]-3-hydroxynonadec-4-enoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.59106 Da
Monoisotopic Mass

12.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.59834 282.5
[M+Na]+ 752.58028 285.4
[M-H]- 728.58378 277.0
[M+NH4]+ 747.62488 285.9
[M+K]+ 768.55422 286.9
[M+H-H2O]+ 712.58832 265.1
[M+HCOO]- 774.58926 284.6
[M+CH3COO]- 788.60491 284.5
[M+Na-2H]- 750.56573 261.2
[M]+ 729.59051 276.1
[M]- 729.59161 276.1
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.