63868-13-3 (C24H29NO2)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCOC5=CC=CC=C5

InChI

InChI=1S/C24H29NO2/c26-19-10-9-18-16-23-21-8-4-5-11-24(21,22(18)17-19)12-13-25(23)14-15-27-20-6-2-1-3-7-20/h1-3,6-7,9-10,17,21,23,26H,4-5,8,11-16H2/t21-,23+,24+/m0/s1

InChIKey

IKUMFSXVTRKTPS-QPTUXGOLSA-N

Compound name

(1R,9R,10R)-17-(2-phenoxyethyl)-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]+	364.227096	189.9
[M+Na]+	386.209038	192.7
[M-H]-	362.212544	194.2
[M+NH4]+	381.253643	203.8
[M+K]+	402.182978	186.0
[M+H-H2O]+	346.217080	177.8
[M+HCOO]-	408.218021	199.1
[M+CH3COO]-	422.233671	196.6
[M+Na-2H]-	384.194486	193.0
[M]+	363.21927142	183.3
[M]-	363.22036858	183.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.227096

189.9

[M+Na]+

386.209038

192.7

[M-H]-

362.212544

194.2

[M+NH4]+

381.253643

203.8

[M+K]+

402.182978

186.0

[M+H-H2O]+

346.217080

177.8

[M+HCOO]-

408.218021

199.1

[M+CH3COO]-

422.233671

196.6

[M+Na-2H]-

384.194486

193.0

[M]+

363.21927142

183.3

[M]-

363.22036858

183.3

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

63868-13-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe