PubChemLite - Quadazocine (C25H37NO2)

Structural Information

Molecular Formula

SMILES

C[C@@]12CCN([C@@H]([C@@]1(C)CCC(=O)CCC3CCCC3)CC4=C2C=C(C=C4)O)C

InChI

InChI=1S/C25H37NO2/c1-24-14-15-26(3)23(16-19-9-11-21(28)17-22(19)24)25(24,2)13-12-20(27)10-8-18-6-4-5-7-18/h9,11,17-18,23,28H,4-8,10,12-16H2,1-3H3/t23-,24+,25-/m1/s1

InChIKey

LOYWOYCPSWPKFH-DSNGMDLFSA-N

Compound name

1-cyclopentyl-5-[(1S,9R,13S)-4-hydroxy-1,10,13-trimethyl-10-azatricyclo[7.3.1.02,7]trideca-2(7),3,5-trien-13-yl]pentan-3-one

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]+	384.28972	199.8
[M+Na]+	406.27166	203.5
[M-H]-	382.27516	202.0
[M+NH4]+	401.31626	217.6
[M+K]+	422.24560	197.1
[M+H-H2O]+	366.27970	191.4
[M+HCOO]-	428.28064	208.1
[M+CH3COO]-	442.29629	221.4
[M+Na-2H]-	404.25711	197.6
[M]+	383.28189	196.3
[M]-	383.28299	196.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

384.28972

199.8

[M+Na]+

406.27166

203.5

[M-H]-

382.27516

202.0

[M+NH4]+

401.31626

217.6

[M+K]+

422.24560

197.1

[M+H-H2O]+

366.27970

191.4

[M+HCOO]-

428.28064

208.1

[M+CH3COO]-

442.29629

221.4

[M+Na-2H]-

404.25711

197.6

[M]+

383.28189

196.3

[M]-

383.28299

196.3

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

Quadazocine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe