Pgp(18:1n9/16:0) (C40H78O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC(=O)O[C@H](COC(=O)CCCCCCC/C=C\CCCCCCCC)COP(=O)(O)OC[C@H](COP(=O)(O)O)O

InChI

InChI=1S/C40H78O13P2/c1-3-5-7-9-11-13-15-17-18-20-21-23-25-27-29-31-39(42)49-35-38(36-52-55(47,48)51-34-37(41)33-50-54(44,45)46)53-40(43)32-30-28-26-24-22-19-16-14-12-10-8-6-4-2/h17-18,37-38,41H,3-16,19-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b18-17-/t37-,38+/m0/s1

InChIKey

WQMDYQSTTXRXLQ-HGWHEPCSSA-N

Compound name

[(2R)-2-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-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]+	829.499036	299.5
[M+Na]+	851.480978	295.2
[M-H]-	827.484484	293.7
[M+NH4]+	846.525583	306.0
[M+K]+	867.454918	298.6
[M+H-H2O]+	811.489020	279.6
[M+HCOO]-	873.489961	295.2
[M+CH3COO]-	887.505611	290.9
[M+Na-2H]-	849.466426	272.5
[M]+	828.49121142	300.8
[M]-	828.49230858	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.499036

299.5

[M+Na]+

851.480978

295.2

[M-H]-

827.484484

293.7

[M+NH4]+

846.525583

306.0

[M+K]+

867.454918

298.6

[M+H-H2O]+

811.489020

279.6

[M+HCOO]-

873.489961

295.2

[M+CH3COO]-

887.505611

290.9

[M+Na-2H]-

849.466426

272.5

[M]+

828.49121142

300.8

[M]-

828.49230858

300.8

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

Pgp(18:1n9/16:0)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe