PubChemLite - Butaclamol (C25H31NO)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[C@]1(CCN2C[C@@H]3C4=CC=CC=C4CCC5=C3C(=CC=C5)[C@H]2C1)O

InChI

InChI=1S/C25H31NO/c1-24(2,3)25(27)13-14-26-16-21-19-9-5-4-7-17(19)11-12-18-8-6-10-20(23(18)21)22(26)15-25/h4-10,21-22,27H,11-16H2,1-3H3/t21-,22-,25-/m1/s1

InChIKey

ZZJYIKPMDIWRSN-TZBSWOFLSA-N

Compound name

(1R,6R,8R)-6-tert-butyl-3-azapentacyclo[11.8.1.03,8.09,22.016,21]docosa-9,11,13(22),16,18,20-hexaen-6-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]+	362.24785	189.5
[M+Na]+	384.22979	201.0
[M+NH4]+	379.27439	200.1
[M+K]+	400.20373	191.6
[M-H]-	360.23329	192.8
[M+Na-2H]-	382.21524	193.4
[M]+	361.24002	192.5
[M]-	361.24112	192.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.24785

189.5

[M+Na]+

384.22979

201.0

[M+NH4]+

379.27439

200.1

[M+K]+

400.20373

191.6

[M-H]-

360.23329

192.8

[M+Na-2H]-

382.21524

193.4

[M]+

361.24002

192.5

[M]-

361.24112

192.5

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

Butaclamol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe