PubChemLite - Pgp(16:0/18:1(9z)) (C40H78O13P2)

Structural Information

Molecular Formula

SMILES

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

InChI

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

BKRKPWQBIFVASS-HGWHEPCSSA-N

Compound name

[(2R)-1-hexadecanoyloxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropan-2-yl] (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]+	829.49904	299.5
[M+Na]+	851.48098	295.2
[M-H]-	827.48448	293.7
[M+NH4]+	846.52558	306.0
[M+K]+	867.45492	298.6
[M+H-H2O]+	811.48902	279.6
[M+HCOO]-	873.48996	295.2
[M+CH3COO]-	887.50561	290.9
[M+Na-2H]-	849.46643	272.5
[M]+	828.49121	300.8
[M]-	828.49231	300.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

829.49904

299.5

[M+Na]+

851.48098

295.2

[M-H]-

827.48448

293.7

[M+NH4]+

846.52558

306.0

[M+K]+

867.45492

298.6

[M+H-H2O]+

811.48902

279.6

[M+HCOO]-

873.48996

295.2

[M+CH3COO]-

887.50561

290.9

[M+Na-2H]-

849.46643

272.5

[M]+

828.49121

300.8

[M]-

828.49231

300.8

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

Pgp(16:0/18:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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