CID 52925052

Pe(p-16:0/18:3(6z,9z,12z))

Structural Information

Molecular Formula
C39H72NO7P
SMILES
CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCC/C=C\C/C=C\C/C=C\CCCCC
InChI
InChI=1S/C39H72NO7P/c1-3-5-7-9-11-13-15-17-19-20-22-24-26-28-30-32-39(41)47-38(37-46-48(42,43)45-35-33-40)36-44-34-31-29-27-25-23-21-18-16-14-12-10-8-6-4-2/h11,13,17,19,22,24,31,34,38H,3-10,12,14-16,18,20-21,23,25-30,32-33,35-37,40H2,1-2H3,(H,42,43)/b13-11-,19-17-,24-22-,34-31-/t38-/m1/s1
InChIKey
WRZDJXWVCWBDKR-KDBKAMDRSA-N
Compound name
[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.50464 Da
Monoisotopic Mass

9.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.51192 268.2
[M+Na]+ 720.49386 272.8
[M+NH4]+ 715.53846 271.7
[M+K]+ 736.46780 272.4
[M-H]- 696.49736 258.5
[M+Na-2H]- 718.47931 268.6
[M]+ 697.50409 266.9
[M]- 697.50519 266.9
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.