CID 52926191

Ps(p-16:0/17:0)

Structural Information

Molecular Formula
C39H76NO9P
SMILES
CCCCCCCCCCCCCCCCC(=O)O[C@H](CO/C=C\CCCCCCCCCCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C39H76NO9P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-38(41)49-36(34-47-50(44,45)48-35-37(40)39(42)43)33-46-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h30,32,36-37H,3-29,31,33-35,40H2,1-2H3,(H,42,43)(H,44,45)/b32-30-/t36-,37+/m1/s1
InChIKey
INTDNIXRURQKTE-OCBVSMSVSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-heptadecanoyloxy-3-[(Z)-hexadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

733.52576 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 734.53304 275.9
[M+Na]+ 756.51498 277.6
[M-H]- 732.51848 268.5
[M+NH4]+ 751.55958 280.2
[M+K]+ 772.48892 279.4
[M+H-H2O]+ 716.52302 265.3
[M+HCOO]- 778.52396 271.8
[M+CH3COO]- 792.53961 285.2
[M+Na-2H]- 754.50043 254.4
[M]+ 733.52521 271.9
[M]- 733.52631 271.9
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.