PubChemLite - Schembl27689675 (C25H46NO4)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C/C=C\CCCCCCCC(=O)O[C@H](CC(=O)O)C[N+](C)(C)C

InChI

InChI=1S/C25H45NO4/c1-5-6-7-8-9-10-11-12-13-14-15-16-17-18-19-20-25(29)30-23(21-24(27)28)22-26(2,3)4/h9-10,12-13,23H,5-8,11,14-22H2,1-4H3/p+1/b10-9-,13-12-/t23-/m1/s1

InChIKey

MJLXQSQYKZWZCB-DQFWFXSYSA-O

Compound name

[(2R)-3-carboxy-2-[(9Z,12Z)-octadeca-9,12-dienoyl]oxypropyl]-trimethylazanium

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]+	425.34996	218.7
[M+Na]+	447.33190	227.2
[M-H]-	423.33540	214.8
[M+NH4]+	442.37650	222.8
[M+K]+	463.30584	222.4
[M+H-H2O]+	407.33994	213.8
[M+HCOO]-	469.34088	230.0
[M+CH3COO]-	483.35653	226.3
[M+Na-2H]-	445.31735	208.6
[M]+	424.34213	217.6
[M]-	424.34323	217.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.34996

218.7

[M+Na]+

447.33190

227.2

[M-H]-

423.33540

214.8

[M+NH4]+

442.37650

222.8

[M+K]+

463.30584

222.4

[M+H-H2O]+

407.33994

213.8

[M+HCOO]-

469.34088

230.0

[M+CH3COO]-

483.35653

226.3

[M+Na-2H]-

445.31735

208.6

[M]+

424.34213

217.6

[M]-

424.34323

217.6

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

Schembl27689675

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe