PubChemLite - 63732-86-5 (C24H29NO2)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C24H29NO2/c26-19-10-9-18-14-22-20-8-4-5-11-24(20,21(18)15-19)12-13-25(22)16-23(27)17-6-2-1-3-7-17/h1-3,6-7,9-10,15,20,22-23,26-27H,4-5,8,11-14,16H2/t20-,22+,23?,24+/m0/s1

InChIKey

BJJPVTPAQUJVIB-VFBLGZRQSA-N

Compound name

(1R,9R,10R)-17-(2-hydroxy-2-phenylethyl)-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]+	364.22710	189.6
[M+Na]+	386.20904	191.7
[M-H]-	362.21254	192.6
[M+NH4]+	381.25364	202.8
[M+K]+	402.18298	184.9
[M+H-H2O]+	346.21708	178.5
[M+HCOO]-	408.21802	196.3
[M+CH3COO]-	422.23367	195.7
[M+Na-2H]-	384.19449	191.4
[M]+	363.21927	180.9
[M]-	363.22037	180.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

364.22710

189.6

[M+Na]+

386.20904

191.7

[M-H]-

362.21254

192.6

[M+NH4]+

381.25364

202.8

[M+K]+

402.18298

184.9

[M+H-H2O]+

346.21708

178.5

[M+HCOO]-

408.21802

196.3

[M+CH3COO]-

422.23367

195.7

[M+Na-2H]-

384.19449

191.4

[M]+

363.21927

180.9

[M]-

363.22037

180.9

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

63732-86-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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