PubChemLite - Pe(14:1(9z)/12:0) (C31H60NO8P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCC)COP(=O)(O)OCCN

InChI

InChI=1S/C31H60NO8P/c1-3-5-7-9-11-13-14-16-17-19-21-23-30(33)37-27-29(28-39-41(35,36)38-26-25-32)40-31(34)24-22-20-18-15-12-10-8-6-4-2/h9,11,29H,3-8,10,12-28,32H2,1-2H3,(H,35,36)/b11-9-/t29-/m1/s1

InChIKey

LXOOXAZBAFTBOJ-HQGHLRICSA-N

Compound name

[(2R)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-dodecanoyloxypropyl] (Z)-tetradec-9-enoate

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	606.41292	248.7
[M+Na]+	628.39486	253.1
[M-H]-	604.39836	243.0
[M+NH4]+	623.43946	253.3
[M+K]+	644.36880	250.9
[M+H-H2O]+	588.40290	239.6
[M+HCOO]-	650.40384	252.2
[M+CH3COO]-	664.41949	262.5
[M+Na-2H]-	626.38031	231.1
[M]+	605.40509	244.6
[M]-	605.40619	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

606.41292

248.7

[M+Na]+

628.39486

253.1

[M-H]-

604.39836

243.0

[M+NH4]+

623.43946

253.3

[M+K]+

644.36880

250.9

[M+H-H2O]+

588.40290

239.6

[M+HCOO]-

650.40384

252.2

[M+CH3COO]-

664.41949

262.5

[M+Na-2H]-

626.38031

231.1

[M]+

605.40509

244.6

[M]-

605.40619

244.6

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Pe(14:1(9z)/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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