CID 52925135

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

Structural Information

Molecular Formula
C22H42NO7P
SMILES
CCCC/C=C\C/C=C\CCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)O
InChI
InChI=1S/C22H42NO7P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-22(25)28-19-21(24)20-30-31(26,27)29-18-17-23/h5-6,8-9,21,24H,2-4,7,10-20,23H2,1H3,(H,26,27)/b6-5-,9-8-/t21-/m1/s1
InChIKey
MTNRBVAOFPGYKP-AMKDCIQSSA-N
Compound name
[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-hydroxypropyl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

463.2699 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 464.27718 212.5
[M+Na]+ 486.25912 217.5
[M-H]- 462.26262 207.6
[M+NH4]+ 481.30372 212.7
[M+K]+ 502.23306 211.2
[M+H-H2O]+ 446.26716 202.5
[M+HCOO]- 508.26810 220.4
[M+CH3COO]- 522.28375 232.0
[M+Na-2H]- 484.24457 197.9
[M]+ 463.26935 206.5
[M]- 463.27045 206.5
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.