PubChemLite - 3-o-methyl norbuprenorphine (C26H37NO4)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN[C@@H]3CC6=C5C(=C(C=C6)OC)O4)OC)O

InChI

InChI=1S/C26H37NO4/c1-22(2,3)23(4,28)17-14-24-9-10-26(17,30-6)21-25(24)11-12-27-18(24)13-15-7-8-16(29-5)20(31-21)19(15)25/h7-8,17-18,21,27-28H,9-14H2,1-6H3/t17-,18-,21-,23?,24-,25+,26-/m1/s1

InChIKey

GUFHEIAUPRGDNQ-ALONWEKESA-N

Compound name

2-[(1S,2S,6R,14R,15R,16R)-11,15-dimethoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-16-yl]-3,3-dimethylbutan-2-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]+	428.27953	204.6
[M+Na]+	450.26147	206.0
[M-H]-	426.26497	201.0
[M+NH4]+	445.30607	223.8
[M+K]+	466.23541	202.1
[M+H-H2O]+	410.26951	194.1
[M+HCOO]-	472.27045	198.2
[M+CH3COO]-	486.28610	208.4
[M+Na-2H]-	448.24692	212.2
[M]+	427.27170	206.3
[M]-	427.27280	206.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.27953

204.6

[M+Na]+

450.26147

206.0

[M-H]-

426.26497

201.0

[M+NH4]+

445.30607

223.8

[M+K]+

466.23541

202.1

[M+H-H2O]+

410.26951

194.1

[M+HCOO]-

472.27045

198.2

[M+CH3COO]-

486.28610

208.4

[M+Na-2H]-

448.24692

212.2

[M]+

427.27170

206.3

[M]-

427.27280

206.3

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

3-o-methyl norbuprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe