CID 131819731

Ps(16:1(9z)/22:1(13z))

Structural Information

Molecular Formula
C44H82NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCC)COP(=O)(O)OC[C@@H](C(=O)O)N
InChI
InChI=1S/C44H82NO10P/c1-3-5-7-9-11-13-15-17-18-19-20-21-22-24-26-28-30-32-34-36-43(47)55-40(38-53-56(50,51)54-39-41(45)44(48)49)37-52-42(46)35-33-31-29-27-25-23-16-14-12-10-8-6-4-2/h14,16-18,40-41H,3-13,15,19-39,45H2,1-2H3,(H,48,49)(H,50,51)/b16-14-,18-17-/t40-,41+/m1/s1
InChIKey
LEHMHNFPLTXPMR-WAGLXKQGSA-N
Compound name
(2S)-2-amino-3-[[(2R)-2-[(Z)-docos-13-enoyl]oxy-3-[(Z)-hexadec-9-enoyl]oxypropoxy]-hydroxyphosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

815.5676 Da
Monoisotopic Mass

11.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 816.57488 290.8
[M+Na]+ 838.55682 293.0
[M-H]- 814.56032 285.3
[M+NH4]+ 833.60142 298.1
[M+K]+ 854.53076 296.3
[M+H-H2O]+ 798.56486 280.6
[M+HCOO]- 860.56580 284.0
[M+CH3COO]- 874.58145 298.1
[M+Na-2H]- 836.54227 268.7
[M]+ 815.56705 288.3
[M]- 815.56815 288.3
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.