PubChemLite - 119477-85-9 (C22H35NO3)

Structural Information

Molecular Formula

SMILES

CCCCC/C=C\C[C@H](/C=C/C1=CC=CC(=N1)C[C@H](CCCCO)O)O

InChI

InChI=1S/C22H35NO3/c1-2-3-4-5-6-7-13-21(25)16-15-19-11-10-12-20(23-19)18-22(26)14-8-9-17-24/h6-7,10-12,15-16,21-22,24-26H,2-5,8-9,13-14,17-18H2,1H3/b7-6-,16-15+/t21-,22+/m1/s1

InChIKey

JNBOAUIJLDEICX-LJCAKPRGSA-N

Compound name

(5S)-6-[6-[(1E,3R,5Z)-3-hydroxyundeca-1,5-dienyl]pyridin-2-yl]hexane-1,5-diol

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]+	362.26898	195.9
[M+Na]+	384.25092	197.3
[M-H]-	360.25442	191.8
[M+NH4]+	379.29552	204.9
[M+K]+	400.22486	190.9
[M+H-H2O]+	344.25896	187.5
[M+HCOO]-	406.25990	209.2
[M+CH3COO]-	420.27555	211.2
[M+Na-2H]-	382.23637	192.6
[M]+	361.26115	197.1
[M]-	361.26225	197.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.26898

195.9

[M+Na]+

384.25092

197.3

[M-H]-

360.25442

191.8

[M+NH4]+

379.29552

204.9

[M+K]+

400.22486

190.9

[M+H-H2O]+

344.25896

187.5

[M+HCOO]-

406.25990

209.2

[M+CH3COO]-

420.27555

211.2

[M+Na-2H]-

382.23637

192.6

[M]+

361.26115

197.1

[M]-

361.26225

197.1

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

119477-85-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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