PubChemLite - 78549-61-8 (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=CN=C2C=C1)[C@H]([C@@H]3C[C@@H]4CCN3C[C@@]4(C=C)O)O

InChI

InChI=1S/C20H24N2O3/c1-3-20(24)12-22-9-7-13(20)10-18(22)19(23)15-6-8-21-17-5-4-14(25-2)11-16(15)17/h3-6,8,11,13,18-19,23-24H,1,7,9-10,12H2,2H3/t13-,18-,19+,20+/m0/s1

InChIKey

BSRUJCFCZKMFMB-YGHPHNMRSA-N

Compound name

(3S,4S,6S)-3-ethenyl-6-[(R)-hydroxy-(6-methoxyquinolin-4-yl)methyl]-1-azabicyclo[2.2.2]octan-3-ol

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]+	341.18596	180.6
[M+Na]+	363.16790	184.3
[M-H]-	339.17140	175.6
[M+NH4]+	358.21250	196.8
[M+K]+	379.14184	179.1
[M+H-H2O]+	323.17594	171.3
[M+HCOO]-	385.17688	183.6
[M+CH3COO]-	399.19253	186.6
[M+Na-2H]-	361.15335	188.3
[M]+	340.17813	181.2
[M]-	340.17923	181.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.18596

180.6

[M+Na]+

363.16790

184.3

[M-H]-

339.17140

175.6

[M+NH4]+

358.21250

196.8

[M+K]+

379.14184

179.1

[M+H-H2O]+

323.17594

171.3

[M+HCOO]-

385.17688

183.6

[M+CH3COO]-

399.19253

186.6

[M+Na-2H]-

361.15335

188.3

[M]+

340.17813

181.2

[M]-

340.17923

181.2

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

78549-61-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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