CID 52924943

Pe(14:0/18:2(9z,12z))

Structural Information

Molecular Formula
C37H70NO8P
SMILES
CCCCCCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCC/C=C\C/C=C\CCCCC
InChI
InChI=1S/C37H70NO8P/c1-3-5-7-9-11-13-15-16-17-18-20-22-24-26-28-30-37(40)46-35(34-45-47(41,42)44-32-31-38)33-43-36(39)29-27-25-23-21-19-14-12-10-8-6-4-2/h11,13,16-17,35H,3-10,12,14-15,18-34,38H2,1-2H3,(H,41,42)/b13-11-,17-16-/t35-/m1/s1
InChIKey
HMARMWSETGYKDK-AOGVJQIJSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-tetradecanoyloxypropan-2-yl] (9Z,12Z)-octadeca-9,12-dienoate
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

0
References

0
Patents

687.4839 Da
Monoisotopic Mass

8.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 688.49118 266.6
[M+Na]+ 710.47312 270.5
[M+NH4]+ 705.51772 271.5
[M+K]+ 726.44706 270.3
[M-H]- 686.47662 258.4
[M+Na-2H]- 708.45857 267.4
[M]+ 687.48335 265.7
[M]- 687.48445 265.7
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.