PubChemLite - Chebi:231924 (C19H31NO4)

Structural Information

Molecular Formula

SMILES

CCC/C=C/C=C/C=C(\C)/[C@H]1[C@@H]([C@H]([C@H](CO1)C)OC)OC(=O)CN

InChI

InChI=1S/C19H31NO4/c1-5-6-7-8-9-10-11-14(2)18-19(24-16(21)12-20)17(22-4)15(3)13-23-18/h7-11,15,17-19H,5-6,12-13,20H2,1-4H3/b8-7+,10-9+,14-11+/t15-,17-,18-,19+/m0/s1

InChIKey

FIFAQBUMNRZWOQ-WGFJUHIKSA-N

Compound name

[(2S,3R,4S,5S)-2-[(2E,4E,6E)-deca-2,4,6-trien-2-yl]-4-methoxy-5-methyloxan-3-yl] 2-aminoacetate

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]+	338.23258	186.9
[M+Na]+	360.21452	189.7
[M-H]-	336.21802	188.9
[M+NH4]+	355.25912	199.0
[M+K]+	376.18846	187.3
[M+H-H2O]+	320.22256	179.7
[M+HCOO]-	382.22350	202.8
[M+CH3COO]-	396.23915	214.7
[M+Na-2H]-	358.19997	182.7
[M]+	337.22475	187.5
[M]-	337.22585	187.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

338.23258

186.9

[M+Na]+

360.21452

189.7

[M-H]-

336.21802

188.9

[M+NH4]+

355.25912

199.0

[M+K]+

376.18846

187.3

[M+H-H2O]+

320.22256

179.7

[M+HCOO]-

382.22350

202.8

[M+CH3COO]-

396.23915

214.7

[M+Na-2H]-

358.19997

182.7

[M]+

337.22475

187.5

[M]-

337.22585

187.5

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

Chebi:231924

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe