CID 52924072

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

Structural Information

Molecular Formula
C34H64NO8P
SMILES
CCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C34H64NO8P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-27-34(37)43-32(31-42-44(38,39)41-29-28-35)30-40-33(36)26-24-22-20-18-12-10-8-6-4-2/h9,11,14-15,32H,3-8,10,12-13,16-31,35H2,1-2H3,(H,38,39)/b11-9-,15-14-/t32-/m1/s1
InChIKey
XCNUEMUTAHFWAD-GWYTUMAFSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-dodecanoyloxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.43695 Da
Monoisotopic Mass

7.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.44423 256.8
[M+Na]+ 668.42617 261.2
[M-H]- 644.42967 250.7
[M+NH4]+ 663.47077 261.7
[M+K]+ 684.40011 259.9
[M+H-H2O]+ 628.43421 247.4
[M+HCOO]- 690.43515 259.9
[M+CH3COO]- 704.45080 269.5
[M+Na-2H]- 666.41162 238.4
[M]+ 645.43640 252.6
[M]- 645.43750 252.6
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.