CID 52925358

Ps(17:1(9z)/12:0)

Structural Information

Molecular Formula
C35H66NO10P
SMILES
CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C35H66NO10P/c1-3-5-7-9-11-13-14-15-16-17-19-20-22-24-26-33(37)43-28-31(29-44-47(41,42)45-30-32(36)35(39)40)46-34(38)27-25-23-21-18-12-10-8-6-4-2/h14-15,31-32H,3-13,16-30,36H2,1-2H3,(H,39,40)(H,41,42)/b15-14-/t31-,32+/m1/s1
InChIKey
ODAOIMAACFDKOX-UKODLXMQSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-dodecanoyloxy-3-[(Z)-heptadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

691.44244 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.44972 264.1
[M+Na]+ 714.43166 267.2
[M-H]- 690.43516 261.2
[M+NH4]+ 709.47626 271.2
[M+K]+ 730.40560 267.3
[M+H-H2O]+ 674.43970 254.8
[M+HCOO]- 736.44064 260.0
[M+CH3COO]- 750.45629 275.7
[M+Na-2H]- 712.41711 245.0
[M]+ 691.44189 260.7
[M]- 691.44299 260.7
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.