CID 131820307

Pe-nme(18:3(6z,9z,12z)/14:1(9z))

Structural Information

Molecular Formula
C38H68NO8P
SMILES
CCCCC/C=C\C/C=C\C/C=C\CCCCC(=O)OCC(COP(=O)(O)OCCNC)OC(=O)CCCCCCC/C=C\CCCC
InChI
InChI=1S/C38H68NO8P/c1-4-6-8-10-12-14-16-17-18-19-21-22-24-26-28-30-37(40)44-34-36(35-46-48(42,43)45-33-32-39-3)47-38(41)31-29-27-25-23-20-15-13-11-9-7-5-2/h11-14,17-18,21-22,36,39H,4-10,15-16,19-20,23-35H2,1-3H3,(H,42,43)/b13-11-,14-12-,18-17-,22-21-
InChIKey
VBWGSXQCONDQHA-VESBTQHLSA-N
Compound name
[3-[hydroxy-[2-(methylamino)ethoxy]phosphoryl]oxy-2-[(Z)-tetradec-9-enoyl]oxypropyl] (6Z,9Z,12Z)-octadeca-6,9,12-trienoate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

697.46826 Da
Monoisotopic Mass

7.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 698.47554 270.3
[M+Na]+ 720.45748 274.9
[M+NH4]+ 715.50208 275.4
[M+K]+ 736.43142 274.4
[M-H]- 696.46098 263.2
[M+Na-2H]- 718.44293 271.4
[M]+ 697.46771 270.0
[M]- 697.46881 270.0
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.