CID 171116404

N-behenoyl-o-phosphocholineserine

Structural Information

Molecular Formula
C30H62N2O7P
SMILES
CCCCCCCCCCCCCCCCCCCCCC(=O)N[C@@H](COP(=O)(O)OCC[N+](C)(C)C)C(=O)O
InChI
InChI=1S/C30H61N2O7P/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-21-22-23-24-29(33)31-28(30(34)35)27-39-40(36,37)38-26-25-32(2,3)4/h28H,5-27H2,1-4H3,(H2-,31,33,34,35,36,37)/p+1/t28-/m0/s1
InChIKey
YKVQSLQBGNNJGO-NDEPHWFRSA-O
Compound name
2-[[(2S)-2-carboxy-2-(docosanoylamino)ethoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

593.42944 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 594.43672 250.7
[M+Na]+ 616.41866 254.4
[M-H]- 592.42216 249.0
[M+NH4]+ 611.46326 254.8
[M+K]+ 632.39260 251.8
[M+H-H2O]+ 576.42670 234.5
[M+HCOO]- 638.42764 256.1
[M+CH3COO]- 652.44329 258.0
[M+Na-2H]- 614.40411 233.0
[M]+ 593.42889 244.7
[M]- 593.42999 244.7
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.