CID 52922750

Pc(18:2(9z,12z)/21:0)

Structural Information

Molecular Formula
C47H91NO8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCCC)COP(=O)(O)OCC[N+](C)(C)C
InChI
InChI=1S/C47H90NO8P/c1-6-8-10-12-14-16-18-20-22-23-24-26-28-30-32-34-36-38-40-47(50)56-45(44-55-57(51,52)54-42-41-48(3,4)5)43-53-46(49)39-37-35-33-31-29-27-25-21-19-17-15-13-11-9-7-2/h15,17,21,25,45H,6-14,16,18-20,22-24,26-44H2,1-5H3/p+1/b17-15-,25-21-/t45-/m1/s1
InChIKey
IAJZOUNTRMLBQR-KDVWGDQKSA-O
Compound name
2-[[(2R)-2-henicosanoyloxy-3-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropoxy]-hydroxyphosphoryl]oxyethyl-trimethylazanium
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

828.64825 Da
Monoisotopic Mass

15.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 829.65553 300.8
[M+Na]+ 851.63747 302.2
[M-H]- 827.64097 293.5
[M+NH4]+ 846.68207 309.3
[M+K]+ 867.61141 306.6
[M+H-H2O]+ 811.64551 285.4
[M+HCOO]- 873.64645 304.8
[M+CH3COO]- 887.66210 299.2
[M+Na-2H]- 849.62292 278.2
[M]+ 828.64770 299.4
[M]- 828.64880 299.4
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.