PubChemLite - Butorphanol (C21H29NO2)

Structural Information

Molecular Formula

SMILES

C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CCC5)C=C(C=C4)O)O

InChI

InChI=1S/C21H29NO2/c23-17-7-6-16-12-19-21(24)9-2-1-8-20(21,18(16)13-17)10-11-22(19)14-15-4-3-5-15/h6-7,13,15,19,23-24H,1-5,8-12,14H2/t19-,20+,21-/m1/s1

InChIKey

IFKLAQQSCNILHL-QHAWAJNXSA-N

Compound name

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

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]+	328.22710	182.3
[M+Na]+	350.20904	189.0
[M+NH4]+	345.25364	190.5
[M+K]+	366.18298	179.1
[M-H]-	326.21254	183.7
[M+Na-2H]-	348.19449	185.1
[M]+	327.21927	182.8
[M]-	327.22037	182.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.22710

182.3

[M+Na]+

350.20904

189.0

[M+NH4]+

345.25364

190.5

[M+K]+

366.18298

179.1

[M-H]-

326.21254

183.7

[M+Na-2H]-

348.19449

185.1

[M]+

327.21927

182.8

[M]-

327.22037

182.8

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

Butorphanol

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe