PubChemLite - 63868-23-5 (C25H31NO)

Structural Information

Molecular Formula

SMILES

C1CC[C@@]23CCN([C@@H]([C@@H]2C1)CC4=C3C=C(C=C4)O)CCCC5=CC=CC=C5

InChI

InChI=1S/C25H31NO/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,4-6,9-10,13-17H2/t22-,24+,25+/m0/s1

InChIKey

FPKXQFYTKPSLPM-ICDZXHCJSA-N

Compound name

(1R,9R,10R)-17-(3-phenylpropyl)-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]+	362.24785	191.3
[M+Na]+	384.22979	193.8
[M-H]-	360.23329	195.3
[M+NH4]+	379.27439	205.3
[M+K]+	400.20373	186.1
[M+H-H2O]+	344.23783	179.1
[M+HCOO]-	406.23877	200.0
[M+CH3COO]-	420.25442	197.7
[M+Na-2H]-	382.21524	193.6
[M]+	361.24002	183.5
[M]-	361.24112	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.24785

191.3

[M+Na]+

384.22979

193.8

[M-H]-

360.23329

195.3

[M+NH4]+

379.27439

205.3

[M+K]+

400.20373

186.1

[M+H-H2O]+

344.23783

179.1

[M+HCOO]-

406.23877

200.0

[M+CH3COO]-

420.25442

197.7

[M+Na-2H]-

382.21524

193.6

[M]+

361.24002

183.5

[M]-

361.24112

183.5

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

63868-23-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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