PubChemLite - Pe(p-16:0/12:0) (C33H66NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC/C=C\OC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCC

InChI

InChI=1S/C33H66NO7P/c1-3-5-7-9-11-13-14-15-16-17-19-21-23-25-28-38-30-32(31-40-42(36,37)39-29-27-34)41-33(35)26-24-22-20-18-12-10-8-6-4-2/h25,28,32H,3-24,26-27,29-31,34H2,1-2H3,(H,36,37)/b28-25-/t32-/m1/s1

InChIKey

XVUVOVJNJMWWIF-PRKNVFMNSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-[(Z)-hexadec-1-enoxy]propan-2-yl] dodecanoate

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]+	620.46498	255.0
[M+Na]+	642.44692	258.4
[M-H]-	618.45042	245.5
[M+NH4]+	637.49152	256.8
[M+K]+	658.42086	257.1
[M+H-H2O]+	602.45496	244.8
[M+HCOO]-	664.45590	259.2
[M+CH3COO]-	678.47155	266.9
[M+Na-2H]-	640.43237	235.7
[M]+	619.45715	250.4
[M]-	619.45825	250.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

620.46498

255.0

[M+Na]+

642.44692

258.4

[M-H]-

618.45042

245.5

[M+NH4]+

637.49152

256.8

[M+K]+

658.42086

257.1

[M+H-H2O]+

602.45496

244.8

[M+HCOO]-

664.45590

259.2

[M+CH3COO]-

678.47155

266.9

[M+Na-2H]-

640.43237

235.7

[M]+

619.45715

250.4

[M]-

619.45825

250.4

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

Pe(p-16:0/12:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe