PubChemLite - 1109-85-9 (C25H31NO)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C[C@@H]3[C@H]4[C@@]2(CCCC4)CCN3CCC5=CC=CC=C5)C=C1

InChI

InChI=1S/C25H31NO/c1-27-21-11-10-20-17-24-22-9-5-6-13-25(22,23(20)18-21)14-16-26(24)15-12-19-7-3-2-4-8-19/h2-4,7-8,10-11,18,22,24H,5-6,9,12-17H2,1H3/t22-,24+,25+/m0/s1

InChIKey

YZTHATCGZITWLO-ICDZXHCJSA-N

Compound name

(1R,9R,10R)-4-methoxy-17-(2-phenylethyl)-17-azatetracyclo[7.5.3.01,10.02,7]heptadeca-2(7),3,5-triene

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	191.7
[M+Na]+	384.22979	194.5
[M-H]-	360.23329	197.0
[M+NH4]+	379.27439	206.3
[M+K]+	400.20373	187.6
[M+H-H2O]+	344.23783	178.9
[M+HCOO]-	406.23877	201.8
[M+CH3COO]-	420.25442	198.6
[M+Na-2H]-	382.21524	194.1
[M]+	361.24002	185.5
[M]-	361.24112	185.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.24785

191.7

[M+Na]+

384.22979

194.5

[M-H]-

360.23329

197.0

[M+NH4]+

379.27439

206.3

[M+K]+

400.20373

187.6

[M+H-H2O]+

344.23783

178.9

[M+HCOO]-

406.23877

201.8

[M+CH3COO]-

420.25442

198.6

[M+Na-2H]-

382.21524

194.1

[M]+

361.24002

185.5

[M]-

361.24112

185.5

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

1109-85-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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