CID 52929642

Pa(o-16:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C37H69O7P
SMILES
CCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)O)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H69O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-37(38)44-36(35-43-45(39,40)41)34-42-33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,36H,3-10,12,14-16,18,20-21,23,25-35H2,1-2H3,(H2,39,40,41)/b13-11-,19-17-,24-22-/t36-/m1/s1
InChIKey
MUCGPQPXRUCGRO-BQPRNTKWSA-N
Compound name
[(2R)-1-hexadecoxy-3-phosphonooxypropan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.4781 Da
Monoisotopic Mass

12.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.48538 260.4
[M+Na]+ 679.46732 262.4
[M-H]- 655.47082 248.8
[M+NH4]+ 674.51192 262.5
[M+K]+ 695.44126 263.3
[M+H-H2O]+ 639.47536 250.3
[M+HCOO]- 701.47630 265.9
[M+CH3COO]- 715.49195 268.4
[M+Na-2H]- 677.45277 240.4
[M]+ 656.47755 257.6
[M]- 656.47865 257.6
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.