CID 52924074

Pe(12:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C35H64NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C35H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-18-20-22-24-26-28-35(38)44-33(32-43-45(39,40)42-30-29-36)31-41-34(37)27-25-23-21-19-12-10-8-6-4-2/h11,13,15-16,18,20,33H,3-10,12,14,17,19,21-32,36H2,1-2H3,(H,39,40)/b13-11-,16-15-,20-18-/t33-/m1/s1
InChIKey
QHMYCULCBPDQHX-RUOLEGLLSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

657.43695 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.44423 258.2
[M+Na]+ 680.42617 263.0
[M-H]- 656.42967 252.5
[M+NH4]+ 675.47077 263.3
[M+K]+ 696.40011 261.6
[M+H-H2O]+ 640.43421 248.7
[M+HCOO]- 702.43515 261.7
[M+CH3COO]- 716.45080 271.0
[M+Na-2H]- 678.41162 239.8
[M]+ 657.43640 253.8
[M]- 657.43750 253.8
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

No patent data available for this compound.