PubChemLite - Pe(o-18:0/16:0) (C39H80NO7P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OCCN)OC(=O)CCCCCCCCCCCCCCC

InChI

InChI=1S/C39H80NO7P/c1-3-5-7-9-11-13-15-17-18-19-21-23-25-27-29-31-34-44-36-38(37-46-48(42,43)45-35-33-40)47-39(41)32-30-28-26-24-22-20-16-14-12-10-8-6-4-2/h38H,3-37,40H2,1-2H3,(H,42,43)/t38-/m1/s1

InChIKey

FENSRZKRANTRCP-KXQOOQHDSA-N

Compound name

[(2R)-1-[2-aminoethoxy(hydroxy)phosphoryl]oxy-3-octadecoxypropan-2-yl] hexadecanoate

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]+	706.57454	277.4
[M+Na]+	728.55648	279.0
[M-H]-	704.55998	264.7
[M+NH4]+	723.60108	278.7
[M+K]+	744.53042	280.8
[M+H-H2O]+	688.56452	266.5
[M+HCOO]-	750.56546	278.4
[M+CH3COO]-	764.58111	284.6
[M+Na-2H]-	726.54193	255.0
[M]+	705.56671	273.2
[M]-	705.56781	273.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

706.57454

277.4

[M+Na]+

728.55648

279.0

[M-H]-

704.55998

264.7

[M+NH4]+

723.60108

278.7

[M+K]+

744.53042

280.8

[M+H-H2O]+

688.56452

266.5

[M+HCOO]-

750.56546

278.4

[M+CH3COO]-

764.58111

284.6

[M+Na-2H]-

726.54193

255.0

[M]+

705.56671

273.2

[M]-

705.56781

273.2

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

Pe(o-18:0/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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