CID 52922490

Pc(17:0/17:2(9z,12z))

Structural Information

Molecular Formula
C42H81NO8P
SMILES
CCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCC[N+](C)(C)C)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C42H80NO8P/c1-6-8-10-12-14-16-18-20-22-24-26-28-30-32-34-41(44)48-38-40(39-50-52(46,47)49-37-36-43(3,4)5)51-42(45)35-33-31-29-27-25-23-21-19-17-15-13-11-9-7-2/h13,15,19,21,40H,6-12,14,16-18,20,22-39H2,1-5H3/p+1/b15-13-,21-19-/t40-/m1/s1
InChIKey
SIEUUJNENMOOMX-OOBGKVKUSA-O
Compound name
2-[[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-heptadecanoyloxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

758.57 Da
Monoisotopic Mass

13.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 759.57728 285.0
[M+Na]+ 781.55922 287.4
[M-H]- 757.56272 279.6
[M+NH4]+ 776.60382 293.6
[M+K]+ 797.53316 289.6
[M+H-H2O]+ 741.56726 270.1
[M+HCOO]- 803.56820 291.0
[M+CH3COO]- 817.58385 286.1
[M+Na-2H]- 779.54467 264.3
[M]+ 758.56945 283.1
[M]- 758.57055 283.1
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.