CID 52924294

Pe(17:2(9z,12z)/14:0)

Structural Information

Molecular Formula
C36H68NO8P
SMILES
CCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\C/C=C\CCCC)COP(=O)(O)OCCN
InChI
InChI=1S/C36H68NO8P/c1-3-5-7-9-11-13-15-16-17-19-20-22-24-26-28-35(38)42-32-34(33-44-46(40,41)43-31-30-37)45-36(39)29-27-25-23-21-18-14-12-10-8-6-4-2/h9,11,15-16,34H,3-8,10,12-14,17-33,37H2,1-2H3,(H,40,41)/b11-9-,16-15-/t34-/m1/s1
InChIKey
SANZCTXYMRKBBO-RYVCSKRXSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-tetradecanoyloxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

673.46826 Da
Monoisotopic Mass

8.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 674.47554 263.5
[M+Na]+ 696.45748 267.6
[M-H]- 672.46098 256.7
[M+NH4]+ 691.50208 268.3
[M+K]+ 712.43142 267.0
[M+H-H2O]+ 656.46552 253.9
[M+HCOO]- 718.46646 265.8
[M+CH3COO]- 732.48211 275.0
[M+Na-2H]- 694.44293 244.3
[M]+ 673.46771 259.4
[M]- 673.46881 259.4
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.