CID 52924983

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

Structural Information

Molecular Formula
C41H80NO7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C41H80NO7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-36-46-38-40(39-48-50(44,45)47-37-35-42)49-41(43)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h12,14,18,20,40H,3-11,13,15-17,19,21-39,42H2,1-2H3,(H,44,45)/b14-12-,20-18-/t40-/m1/s1
InChIKey
WQEICMLVSDZVOZ-ZWSUCZCESA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

729.56726 Da
Monoisotopic Mass

11.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 730.57454 279.2
[M+Na]+ 752.55648 281.7
[M-H]- 728.55998 267.4
[M+NH4]+ 747.60108 281.2
[M+K]+ 768.53042 283.4
[M+H-H2O]+ 712.56452 268.2
[M+HCOO]- 774.56546 281.2
[M+CH3COO]- 788.58111 287.5
[M+Na-2H]- 750.54193 257.2
[M]+ 729.56671 274.8
[M]- 729.56781 274.8
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.