PubChemLite - Pgp(18:1(11z)/16:1(9z)) (C40H76O13P2)

Structural Information

Molecular Formula

SMILES

CCCCCC/C=C\CCCCCCCCCC(=O)OC[C@H](COP(=O)(O)OC[C@H](COP(=O)(O)O)O)OC(=O)CCCCCCC/C=C\CCCCCC

InChI

InChI=1S/C40H76O13P2/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/h13-16,37-38,41H,3-12,17-36H2,1-2H3,(H,47,48)(H2,44,45,46)/b15-13-,16-14-/t37-,38+/m0/s1

InChIKey

SYBAZHBYRWUAOG-GFJSAGKOSA-N

Compound name

[(2R)-2-[(Z)-hexadec-9-enoyl]oxy-3-[hydroxy-[(2S)-2-hydroxy-3-phosphonooxypropoxy]phosphoryl]oxypropyl] (Z)-octadec-11-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]+	827.48342	297.5
[M+Na]+	849.46536	293.8
[M-H]-	825.46886	292.5
[M+NH4]+	844.50996	304.4
[M+K]+	865.43930	296.8
[M+H-H2O]+	809.47340	277.7
[M+HCOO]-	871.47434	294.0
[M+CH3COO]-	885.48999	289.7
[M+Na-2H]-	847.45081	271.0
[M]+	826.47559	298.6
[M]-	826.47669	298.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

827.48342

297.5

[M+Na]+

849.46536

293.8

[M-H]-

825.46886

292.5

[M+NH4]+

844.50996

304.4

[M+K]+

865.43930

296.8

[M+H-H2O]+

809.47340

277.7

[M+HCOO]-

871.47434

294.0

[M+CH3COO]-

885.48999

289.7

[M+Na-2H]-

847.45081

271.0

[M]+

826.47559

298.6

[M]-

826.47669

298.6

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

Pgp(18:1(11z)/16:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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