CID 52929748

Pa(p-16:0/22:6(4z,7z,10z,13z,16z,19z))

Structural Information

Molecular Formula
C41H69O7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)O)OC(=O)CC/C=C\C/C=C\C/C=C\C/C=C\C/C=C\C/C=C\CC
InChI
InChI=1S/C41H69O7P/c1-3-5-7-9-11-13-15-17-19-20-21-22-23-24-26-28-30-32-34-36-41(42)48-40(39-47-49(43,44)45)38-46-37-35-33-31-29-27-25-18-16-14-12-10-8-6-4-2/h5,7,11,13,17,19,21-22,24,26,30,32,35,37,40H,3-4,6,8-10,12,14-16,18,20,23,25,27-29,31,33-34,36,38-39H2,1-2H3,(H2,43,44,45)/b7-5-,13-11-,19-17-,22-21-,26-24-,32-30-,37-35-/t40-/m1/s1
InChIKey
KPEBIWBYDZHMKV-QTUSOVKZSA-N
Compound name
[(2R)-1-[(Z)-hexadec-1-enoxy]-3-phosphonooxypropan-2-yl] (4Z,7Z,10Z,13Z,16Z,19Z)-docosa-4,7,10,13,16,19-hexaenoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

704.4781 Da
Monoisotopic Mass

12.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.48538 265.9
[M+Na]+ 727.46732 269.7
[M-H]- 703.47082 256.2
[M+NH4]+ 722.51192 269.3
[M+K]+ 743.44126 270.4
[M+H-H2O]+ 687.47536 255.6
[M+HCOO]- 749.47630 273.3
[M+CH3COO]- 763.49195 274.3
[M+Na-2H]- 725.45277 246.4
[M]+ 704.47755 262.6
[M]- 704.47865 262.6
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.