Dexclamol (C24H29NO)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29NO/c1-16(2)24(26)12-13-25-15-21-19-8-4-3-6-17(19)10-11-18-7-5-9-20(23(18)21)22(25)14-24/h3-9,16,21-22,26H,10-15H2,1-2H3/t21-,22-,24-/m1/s1

InChIKey

UPMOVJBGNREKJV-CQOQZXRMSA-N

Compound name

(1R,6R,8R)-6-propan-2-yl-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]+	348.23218	186.3
[M+Na]+	370.21412	191.0
[M-H]-	346.21762	189.9
[M+NH4]+	365.25872	202.6
[M+K]+	386.18806	186.6
[M+H-H2O]+	330.22216	178.5
[M+HCOO]-	392.22310	193.9
[M+CH3COO]-	406.23875	193.7
[M+Na-2H]-	368.19957	189.5
[M]+	347.22435	179.2
[M]-	347.22545	179.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

348.23218

186.3

[M+Na]+

370.21412

191.0

[M-H]-

346.21762

189.9

[M+NH4]+

365.25872

202.6

[M+K]+

386.18806

186.6

[M+H-H2O]+

330.22216

178.5

[M+HCOO]-

392.22310

193.9

[M+CH3COO]-

406.23875

193.7

[M+Na-2H]-

368.19957

189.5

[M]+

347.22435

179.2

[M]-

347.22545

179.2

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

Dexclamol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe