PubChemLite - Hydroquinidine 4-chlorobenzoate (C27H29ClN2O3)

Structural Information

Molecular Formula

SMILES

CC[C@@H]1CN2CC[C@H]1C[C@@H]2[C@H](C3=C4C=C(C=CC4=NC=C3)OC)OC(=O)C5=CC=C(C=C5)Cl

InChI

InChI=1S/C27H29ClN2O3/c1-3-17-16-30-13-11-19(17)14-25(30)26(33-27(31)18-4-6-20(28)7-5-18)22-10-12-29-24-9-8-21(32-2)15-23(22)24/h4-10,12,15,17,19,25-26H,3,11,13-14,16H2,1-2H3/t17-,19+,25-,26+/m1/s1

InChIKey

TXVNNFDXQZFMBQ-XHYUFEOFSA-N

Compound name

[(S)-[(2R,4S,5S)-5-ethyl-1-azabicyclo[2.2.2]octan-2-yl]-(6-methoxyquinolin-4-yl)methyl] 4-chlorobenzoate

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]+	465.19396	207.2
[M+Na]+	487.17590	209.3
[M-H]-	463.17940	206.7
[M+NH4]+	482.22050	217.8
[M+K]+	503.14984	203.7
[M+H-H2O]+	447.18394	195.6
[M+HCOO]-	509.18488	206.5
[M+CH3COO]-	523.20053	211.6
[M+Na-2H]-	485.16135	211.1
[M]+	464.18613	211.9
[M]-	464.18723	211.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

465.19396

207.2

[M+Na]+

487.17590

209.3

[M-H]-

463.17940

206.7

[M+NH4]+

482.22050

217.8

[M+K]+

503.14984

203.7

[M+H-H2O]+

447.18394

195.6

[M+HCOO]-

509.18488

206.5

[M+CH3COO]-

523.20053

211.6

[M+Na-2H]-

485.16135

211.1

[M]+

464.18613

211.9

[M]-

464.18723

211.9

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

Hydroquinidine 4-chlorobenzoate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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