CID 52929276

Pa(21:0/17:2(9z,12z))

Structural Information

Molecular Formula
C41H77O8P
SMILES
CCCCCCCCCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C41H77O8P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-25-27-29-31-33-35-40(42)47-37-39(38-48-50(44,45)46)49-41(43)36-34-32-30-28-26-23-18-16-14-12-10-8-6-4-2/h10,12,16,18,39H,3-9,11,13-15,17,19-38H2,1-2H3,(H2,44,45,46)/b12-10-,18-16-/t39-/m1/s1
InChIKey
VRCSEDBGLRMMPY-FXEHLHKKSA-N
Compound name
[(2R)-2-[(9Z,12Z)-heptadeca-9,12-dienoyl]oxy-3-phosphonooxypropyl] henicosanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

728.5356 Da
Monoisotopic Mass

14.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 729.54288 277.0
[M+Na]+ 751.52482 278.3
[M-H]- 727.52832 266.1
[M+NH4]+ 746.56942 281.4
[M+K]+ 767.49876 281.3
[M+H-H2O]+ 711.53286 267.2
[M+HCOO]- 773.53380 278.4
[M+CH3COO]- 787.54945 281.5
[M+Na-2H]- 749.51027 255.6
[M]+ 728.53505 275.3
[M]- 728.53615 275.3
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.