63868-10-0 (C25H29NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C25H29NO2/c27-20-10-9-19-16-23-21-8-4-5-12-25(21,22(19)17-20)13-15-26(23)14-11-24(28)18-6-2-1-3-7-18/h1-3,6-7,9-10,17,21,23,27H,4-5,8,11-16H2/t21-,23+,25+/m0/s1

InChIKey

FXSREDJOMDSUGB-QQKQFIJSSA-N

Compound name

3-[(1R,9R,10R)-4-hydroxy-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-trien-17-yl]-1-phenylpropan-1-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]+	376.227096	193.3
[M+Na]+	398.209038	195.6
[M-H]-	374.212544	197.4
[M+NH4]+	393.253643	206.4
[M+K]+	414.182978	188.7
[M+H-H2O]+	358.217080	181.4
[M+HCOO]-	420.218021	201.3
[M+CH3COO]-	434.233671	199.5
[M+Na-2H]-	396.194486	194.8
[M]+	375.21927142	185.7
[M]-	375.22036858	185.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

376.227096

193.3

[M+Na]+

398.209038

195.6

[M-H]-

374.212544

197.4

[M+NH4]+

393.253643

206.4

[M+K]+

414.182978

188.7

[M+H-H2O]+

358.217080

181.4

[M+HCOO]-

420.218021

201.3

[M+CH3COO]-

434.233671

199.5

[M+Na-2H]-

396.194486

194.8

[M]+

375.21927142

185.7

[M]-

375.22036858

185.7

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

63868-10-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe