Vuzin (C27H40N2O2)

Structural Information

Molecular Formula

SMILES

CC[C@H]1CN2CC[C@H]1C[C@H]2[C@@H](C3=C4C=C(C=CC4=NC=C3)OCCCCCC(C)C)O

InChI

InChI=1S/C27H40N2O2/c1-4-20-18-29-14-12-21(20)16-26(29)27(30)23-11-13-28-25-10-9-22(17-24(23)25)31-15-7-5-6-8-19(2)3/h9-11,13,17,19-21,26-27,30H,4-8,12,14-16,18H2,1-3H3/t20-,21-,26-,27+/m0/s1

InChIKey

DIOGDSVVUWNLHM-LKSLQULUSA-N

Compound name

(R)-[(2S,4S,5R)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-[6-(6-methylheptoxy)quinolin-4-yl]methanol

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]+	425.316276	209.2
[M+Na]+	447.298218	208.1
[M-H]-	423.301724	203.5
[M+NH4]+	442.342823	220.4
[M+K]+	463.272158	202.6
[M+H-H2O]+	407.306260	198.6
[M+HCOO]-	469.307201	209.7
[M+CH3COO]-	483.322851	212.0
[M+Na-2H]-	445.283666	211.1
[M]+	424.30845142	211.3
[M]-	424.30954858	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

425.316276

209.2

[M+Na]+

447.298218

208.1

[M-H]-

423.301724

203.5

[M+NH4]+

442.342823

220.4

[M+K]+

463.272158

202.6

[M+H-H2O]+

407.306260

198.6

[M+HCOO]-

469.307201

209.7

[M+CH3COO]-

483.322851

212.0

[M+Na-2H]-

445.283666

211.1

[M]+

424.30845142

211.3

[M]-

424.30954858

211.3

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

Vuzin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe