PubChemLite - L-pe2 (C31H62NO10P)

Structural Information

Molecular Formula

SMILES

COCCCCCCCCCCCC(=O)OC[C@@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCOC

InChI

InChI=1S/C31H62NO10P/c1-37-24-19-15-11-7-3-5-9-13-17-21-30(33)39-27-29(28-41-43(35,36)40-26-23-32)42-31(34)22-18-14-10-6-4-8-12-16-20-25-38-2/h29H,3-28,32H2,1-2H3,(H,35,36)/t29-/m0/s1

InChIKey

UJKYQWUFUGVRKT-LJAQVGFWSA-N

Compound name

[(2S)-3-[2-aminoethoxy(hydroxy)phosphoryl]oxy-2-(12-methoxydodecanoyloxy)propyl] 12-methoxydodecanoate

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]+	640.41841	258.9
[M+Na]+	662.40035	261.5
[M-H]-	638.40385	253.5
[M+NH4]+	657.44495	264.5
[M+K]+	678.37429	259.6
[M+H-H2O]+	622.40839	249.8
[M+HCOO]-	684.40933	261.2
[M+CH3COO]-	698.42498	267.5
[M+Na-2H]-	660.38580	239.6
[M]+	639.41058	255.9
[M]-	639.41168	255.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

640.41841

258.9

[M+Na]+

662.40035

261.5

[M-H]-

638.40385

253.5

[M+NH4]+

657.44495

264.5

[M+K]+

678.37429

259.6

[M+H-H2O]+

622.40839

249.8

[M+HCOO]-

684.40933

261.2

[M+CH3COO]-

698.42498

267.5

[M+Na-2H]-

660.38580

239.6

[M]+

639.41058

255.9

[M]-

639.41168

255.9

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

L-pe2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe