CID 52929572

Pa(o-16:0/17:1(9z))

Structural Information

Molecular Formula
C36H71O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\CCCCCCC
InChI
InChI=1S/C36H71O7P/c1-3-5-7-9-11-13-15-17-19-21-23-25-27-29-31-36(37)43-35(34-42-44(38,39)40)33-41-32-30-28-26-24-22-20-18-16-14-12-10-8-6-4-2/h15,17,35H,3-14,16,18-34H2,1-2H3,(H2,38,39,40)/b17-15-/t35-/m1/s1
InChIKey
DCEXIYJETNPMSD-SFENZSGWSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (Z)-heptadec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

646.4937 Da
Monoisotopic Mass

12.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 647.50098 261.4
[M+Na]+ 669.48292 262.4
[M-H]- 645.48642 248.6
[M+NH4]+ 664.52752 262.9
[M+K]+ 685.45686 263.8
[M+H-H2O]+ 629.49096 251.3
[M+HCOO]- 691.49190 265.6
[M+CH3COO]- 705.50755 268.2
[M+Na-2H]- 667.46837 240.8
[M]+ 646.49315 259.0
[M]- 646.49425 259.0
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.