CID 52924343

Pe(18:1(9z)/17:2(9z,12z))

Structural Information

Molecular Formula
C40H74NO8P
SMILES
CCCCCCCC/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H74NO8P/c1-3-5-7-9-11-13-15-17-19-21-22-24-26-28-30-32-39(42)46-36-38(37-48-50(44,45)47-35-34-41)49-40(43)33-31-29-27-25-23-20-18-16-14-12-10-8-6-4-2/h10,12,16-19,38H,3-9,11,13-15,20-37,41H2,1-2H3,(H,44,45)/b12-10-,18-16-,19-17-/t38-/m1/s1
InChIKey
XQZDEWOMVHUWNI-MQIWRJBJSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxypropyl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

727.5152 Da
Monoisotopic Mass

9.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 728.52248 274.5
[M+Na]+ 750.50442 278.5
[M-H]- 726.50792 267.0
[M+NH4]+ 745.54902 279.6
[M+K]+ 766.47836 279.2
[M+H-H2O]+ 710.51246 264.5
[M+HCOO]- 772.51340 276.1
[M+CH3COO]- 786.52905 284.6
[M+Na-2H]- 748.48987 254.2
[M]+ 727.51465 270.5
[M]- 727.51575 270.5
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.