PubChemLite - Hydroxybutorphanol tartrate (C21H29NO3)

Structural Information

Molecular Formula

SMILES

C1CC[C@]2([C@H]3CC4=C([C@]2(C1)CCN3CC5CC(C5)O)C=C(C=C4)O)O

InChI

InChI=1S/C21H29NO3/c23-16-4-3-15-11-19-21(25)6-2-1-5-20(21,18(15)12-16)7-8-22(19)13-14-9-17(24)10-14/h3-4,12,14,17,19,23-25H,1-2,5-11,13H2/t14?,17?,19-,20+,21-/m1/s1

InChIKey

NCMXKIHJYUFTRL-UJKGXUCZSA-N

Compound name

(1S,9R,10S)-17-[(3-hydroxycyclobutyl)methyl]-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]+	344.22203	186.0
[M+Na]+	366.20397	192.0
[M+NH4]+	361.24857	193.2
[M+K]+	382.17791	183.0
[M-H]-	342.20747	186.5
[M+Na-2H]-	364.18942	187.6
[M]+	343.21420	186.0
[M]-	343.21530	186.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

344.22203

186.0

[M+Na]+

366.20397

192.0

[M+NH4]+

361.24857

193.2

[M+K]+

382.17791

183.0

[M-H]-

342.20747

186.5

[M+Na-2H]-

364.18942

187.6

[M]+

343.21420

186.0

[M]-

343.21530

186.0

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

Hydroxybutorphanol tartrate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe