PubChemLite - Pg(o-20:0/17:1(9z)) (C43H85O9P)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCCCCCCOC[C@H](COP(=O)(O)OC[C@H](CO)O)OC(=O)CCCCCCC/C=C\CCCCCCC

InChI

InChI=1S/C43H85O9P/c1-3-5-7-9-11-13-15-17-19-20-21-22-24-26-28-30-32-34-36-49-39-42(40-51-53(47,48)50-38-41(45)37-44)52-43(46)35-33-31-29-27-25-23-18-16-14-12-10-8-6-4-2/h16,18,41-42,44-45H,3-15,17,19-40H2,1-2H3,(H,47,48)/b18-16-/t41-,42+/m0/s1

InChIKey

PDRNTCLSNXESKM-MZTPGOTKSA-N

Compound name

[(2R)-1-[[(2S)-2,3-dihydroxypropoxy]-hydroxyphosphoryl]oxy-3-icosoxypropan-2-yl] (Z)-heptadec-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]+	777.60042	289.9
[M+Na]+	799.58236	288.0
[M-H]-	775.58586	276.6
[M+NH4]+	794.62696	292.0
[M+K]+	815.55630	292.7
[M+H-H2O]+	759.59040	278.6
[M+HCOO]-	821.59134	287.0
[M+CH3COO]-	835.60699	288.6
[M+Na-2H]-	797.56781	265.4
[M]+	776.59259	288.1
[M]-	776.59369	288.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

777.60042

289.9

[M+Na]+

799.58236

288.0

[M-H]-

775.58586

276.6

[M+NH4]+

794.62696

292.0

[M+K]+

815.55630

292.7

[M+H-H2O]+

759.59040

278.6

[M+HCOO]-

821.59134

287.0

[M+CH3COO]-

835.60699

288.6

[M+Na-2H]-

797.56781

265.4

[M]+

776.59259

288.1

[M]-

776.59369

288.1

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

Pg(o-20:0/17:1(9z))

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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