CID 52928669

Pa(13:0/18:2(9z,12z))

Structural Information

Molecular Formula
C34H63O8P
SMILES
CCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C34H63O8P/c1-3-5-7-9-11-13-15-16-17-18-19-21-23-25-27-29-34(36)42-32(31-41-43(37,38)39)30-40-33(35)28-26-24-22-20-14-12-10-8-6-4-2/h11,13,16-17,32H,3-10,12,14-15,18-31H2,1-2H3,(H2,37,38,39)/b13-11-,17-16-/t32-/m1/s1
InChIKey
OFMOJPBZEDGABH-HZQBHUIPSA-N
Compound name
[(2R)-1-phosphonooxy-3-tridecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

630.4261 Da
Monoisotopic Mass

10.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 631.43338 253.7
[M+Na]+ 653.41532 256.3
[M-H]- 629.41882 245.5
[M+NH4]+ 648.45992 258.3
[M+K]+ 669.38926 256.3
[M+H-H2O]+ 613.42336 244.7
[M+HCOO]- 675.42430 257.9
[M+CH3COO]- 689.43995 262.5
[M+Na-2H]- 651.40077 235.2
[M]+ 630.42555 251.6
[M]- 630.42665 251.6
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.