CID 52926220

Ps(p-18:0/17:2(9z,12z))

Structural Information

Molecular Formula
C41H76NO9P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H76NO9P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-48-35-38(36-49-52(46,47)50-37-39(42)41(44)45)51-40(43)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,34,38-39H,3-9,11,13-15,17,19-31,33,35-37,42H2,1-2H3,(H,44,45)(H,46,47)/b12-10-,18-16-,34-32-/t38-,39+/m1/s1
InChIKey
CKAHCYHSTPHCJL-BCINCGEGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-[(Z)-octadec-1-enoxy]propoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

757.52576 Da
Monoisotopic Mass

10.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 758.53304 277.9
[M+Na]+ 780.51498 280.5
[M-H]- 756.51848 271.4
[M+NH4]+ 775.55958 282.9
[M+K]+ 796.48892 282.2
[M+H-H2O]+ 740.52302 267.3
[M+HCOO]- 802.52396 274.8
[M+CH3COO]- 816.53961 288.1
[M+Na-2H]- 778.50043 256.7
[M]+ 757.52521 273.8
[M]- 757.52631 273.8
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

patents stripe