CID 137323953

1-(2-methoxy-octadecanyl)-sn-glycero-3-phosphoserine

Structural Information

Molecular Formula
C25H52NO9P
SMILES
CCCCCCCCCCCCCCCCC(COC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)O)OC
InChI
InChI=1S/C25H52NO9P/c1-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-23(32-2)20-33-18-22(27)19-34-36(30,31)35-21-24(26)25(28)29/h22-24,27H,3-21,26H2,1-2H3,(H,28,29)(H,30,31)/t22-,23?,24+/m1/s1
InChIKey
DSQIMWJOWYOZRV-BGTNVORWSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-hydroxy-3-(2-methoxyoctadecoxy)propoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

541.33795 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 542.34523 231.5
[M+Na]+ 564.32717 233.4
[M-H]- 540.33067 227.3
[M+NH4]+ 559.37177 233.1
[M+K]+ 580.30111 230.4
[M+H-H2O]+ 524.33521 221.1
[M+HCOO]- 586.33615 229.6
[M+CH3COO]- 600.35180 247.5
[M+Na-2H]- 562.31262 214.1
[M]+ 541.33740 225.7
[M]- 541.33850 225.7
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.