CID 52929591

Pa(o-18:0/18:1(9z))

Structural Information

Molecular Formula
C39H77O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCCC
InChI
InChI=1S/C39H77O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-33-35-44-36-38(37-45-47(41,42)43)46-39(40)34-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h18,20,38H,3-17,19,21-37H2,1-2H3,(H2,41,42,43)/b20-18-/t38-/m1/s1
InChIKey
UTAXRZHTMSMOBS-CFFKTVTHSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (Z)-octadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

688.5407 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 689.54798 271.5
[M+Na]+ 711.52992 271.9
[M-H]- 687.53342 257.4
[M+NH4]+ 706.57452 272.9
[M+K]+ 727.50386 274.5
[M+H-H2O]+ 671.53796 261.0
[M+HCOO]- 733.53890 274.4
[M+CH3COO]- 747.55455 276.4
[M+Na-2H]- 709.51537 249.6
[M]+ 688.54015 269.1
[M]- 688.54125 269.1
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.