CID 86289256

1-(9z,12z,15z)-octadecatrienylglycerone 3-phosphate(2-)

Structural Information

Molecular Formula
C21H37O6P
SMILES
CC/C=C\C/C=C\C/C=C\CCCCCCCCOCC(=O)COP(=O)(O)O
InChI
InChI=1S/C21H37O6P/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-17-18-26-19-21(22)20-27-28(23,24)25/h3-4,6-7,9-10H,2,5,8,11-20H2,1H3,(H2,23,24,25)/b4-3-,7-6-,10-9-
InChIKey
XPPNSIXWMCDITM-PDBXOOCHSA-N
Compound name
[3-[(9Z,12Z,15Z)-octadeca-9,12,15-trienoxy]-2-oxopropyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

416.2328 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.24008 200.6
[M+Na]+ 439.22202 205.6
[M-H]- 415.22552 193.1
[M+NH4]+ 434.26662 201.0
[M+K]+ 455.19596 199.5
[M+H-H2O]+ 399.23006 191.9
[M+HCOO]- 461.23100 214.9
[M+CH3COO]- 475.24665 220.7
[M+Na-2H]- 437.20747 187.7
[M]+ 416.23225 197.9
[M]- 416.23335 197.9
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.