CID 52929602

Pa(o-18:0/22:1(11z))

Structural Information

Molecular Formula
C43H85O7P
SMILES
CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCCCCCCC/C=C\CCCCCCCCCC
InChI
InChI=1S/C43H85O7P/c1-3-5-7-9-11-13-15-17-19-21-22-23-24-26-28-30-32-34-36-38-43(44)50-42(41-49-51(45,46)47)40-48-39-37-35-33-31-29-27-25-20-18-16-14-12-10-8-6-4-2/h21-22,42H,3-20,23-41H2,1-2H3,(H2,45,46,47)/b22-21-/t42-/m1/s1
InChIKey
ZGSZGAIXTBZRTP-KNWKQHDPSA-N
Compound name
[(2R)-1-octadecoxy-3-phosphonooxypropan-2-yl] (Z)-docos-11-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

744.6033 Da
Monoisotopic Mass

16.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 745.61058 284.5
[M+Na]+ 767.59252 284.2
[M-H]- 743.59602 268.9
[M+NH4]+ 762.63712 285.9
[M+K]+ 783.56646 288.5
[M+H-H2O]+ 727.60056 273.6
[M+HCOO]- 789.60150 285.9
[M+CH3COO]- 803.61715 287.1
[M+Na-2H]- 765.57797 261.0
[M]+ 744.60275 282.4
[M]- 744.60385 282.4
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.