CID 52925098

Pe(p-20:0/14:1(9z))

Structural Information

Molecular Formula
C39H76NO7P
SMILES
CCCCCCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C39H76NO7P/c1-3-5-7-9-11-13-15-16-17-18-19-20-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-14-12-10-8-6-4-2/h10,12,31,34,38H,3-9,11,13-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b12-10-,34-31-/t38-/m1/s1
InChIKey
PBRXPTHFWMVMSR-DUBDGNHTSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-icos-1-enoxy]propan-2-yl] (Z)-tetradec-9-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

701.53595 Da
Monoisotopic Mass

11.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 702.54323 272.7
[M+Na]+ 724.52517 275.6
[M-H]- 700.52867 261.7
[M+NH4]+ 719.56977 274.8
[M+K]+ 740.49911 276.4
[M+H-H2O]+ 684.53321 262.0
[M+HCOO]- 746.53415 275.5
[M+CH3COO]- 760.54980 282.1
[M+Na-2H]- 722.51062 251.5
[M]+ 701.53540 268.2
[M]- 701.53650 268.2
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.