CID 52924981

Pe(o-18:0/17:2(9z,12z))

Structural Information

Molecular Formula
C40H78NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C40H78NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-35-45-37-39(38-47-49(43,44)46-36-34-41)48-40(42)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38,41H2,1-2H3,(H,43,44)/b12-10-,18-16-/t39-/m1/s1
InChIKey
TVGFBZLCKWBOQC-FXEHLHKKSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

715.5516 Da
Monoisotopic Mass

10.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 716.55888 276.0
[M+Na]+ 738.54082 278.7
[M-H]- 714.54432 264.6
[M+NH4]+ 733.58542 278.0
[M+K]+ 754.51476 279.9
[M+H-H2O]+ 698.54886 265.1
[M+HCOO]- 760.54980 278.3
[M+CH3COO]- 774.56545 284.8
[M+Na-2H]- 736.52627 254.3
[M]+ 715.55105 271.5
[M]- 715.55215 271.5
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.