CID 52925440

Ps(18:1(9z)/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C42H74NO10P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@@H](C(=O)O)N)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C42H74NO10P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-40(44)50-35-38(36-51-54(48,49)52-37-39(43)42(46)47)53-41(45)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,17-20,24,26,38-39H,3-11,13,15-16,21-23,25,27-37,43H2,1-2H3,(H,46,47)(H,48,49)/b14-12-,19-17-,20-18-,26-24-/t38-,39+/m1/s1
InChIKey
ADNSYCXWAHUWTA-SYOMJGEJSA-N
Compound name
(2S)-2-amino-3-[hydroxy-[(2R)-2-[(6Z,9Z,12Z)-octadeca-6,9,12-trienoyl]oxy-3-[(Z)-octadec-9-enoyl]oxypropoxy]phosphoryl]oxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

783.505 Da
Monoisotopic Mass

8.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.51228 280.1
[M+Na]+ 806.49422 284.3
[M+NH4]+ 801.53882 286.8
[M+K]+ 822.46816 285.5
[M-H]- 782.49772 276.1
[M+Na-2H]- 804.47967 281.3
[M]+ 783.50445 280.8
[M]- 783.50555 280.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.