CID 52929693

Pa(p-18:0/17:2(9z,12z))

Structural Information

Molecular Formula
C38H71O7P
SMILES
CCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CCCCCCC/C=C\C/C=C\CCCC
InChI
InChI=1S/C38H71O7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-34-43-35-37(36-44-46(40,41)42)45-38(39)33-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h10,12,16,18,32,34,37H,3-9,11,13-15,17,19-31,33,35-36H2,1-2H3,(H2,40,41,42)/b12-10-,18-16-,34-32-/t37-/m1/s1
InChIKey
DMUFRDZXBCOLIQ-HKUATHROSA-N
Compound name
[(2R)-1-[(Z)-octadec-1-enoxy]-3-phosphonooxypropan-2-yl] (9Z,12Z)-heptadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

670.4937 Da
Monoisotopic Mass

13.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 671.50098 263.8
[M+Na]+ 693.48292 265.6
[M-H]- 669.48642 251.8
[M+NH4]+ 688.52752 265.8
[M+K]+ 709.45686 266.9
[M+H-H2O]+ 653.49096 253.5
[M+HCOO]- 715.49190 268.8
[M+CH3COO]- 729.50755 271.1
[M+Na-2H]- 691.46837 243.3
[M]+ 670.49315 261.0
[M]- 670.49425 261.0
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.