63868-24-6 (C25H27NO)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CC#CC5=CC=CC=C5

InChI

InChI=1S/C25H27NO/c27-21-12-11-20-17-24-22-10-4-5-13-25(22,23(20)18-21)14-16-26(24)15-6-9-19-7-2-1-3-8-19/h1-3,7-8,11-12,18,22,24,27H,4-5,10,13-17H2/t22-,24+,25+/m0/s1

InChIKey

VXYBMIFBKLATDR-ICDZXHCJSA-N

Compound name

(1R,9R,10R)-17-(3-phenylprop-2-ynyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-4-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]+	358.216536	192.1
[M+Na]+	380.198478	200.0
[M-H]-	356.201984	194.1
[M+NH4]+	375.243083	204.8
[M+K]+	396.172418	185.4
[M+H-H2O]+	340.206520	175.7
[M+HCOO]-	402.207461	196.7
[M+CH3COO]-	416.223111	197.5
[M+Na-2H]-	378.183926	193.2
[M]+	357.20871142	179.1
[M]-	357.20980858	179.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

358.216536

192.1

[M+Na]+

380.198478

200.0

[M-H]-

356.201984

194.1

[M+NH4]+

375.243083

204.8

[M+K]+

396.172418

185.4

[M+H-H2O]+

340.206520

175.7

[M+HCOO]-

402.207461

196.7

[M+CH3COO]-

416.223111

197.5

[M+Na-2H]-

378.183926

193.2

[M]+

357.20871142

179.1

[M]-

357.20980858

179.1

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

63868-24-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe