N-(3-butenyl)norbuprenorphine (C29H41NO4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C29H41NO4/c1-7-8-14-30-15-13-28-22-18-9-10-19(31)23(22)34-24(28)29(33-6)12-11-27(28,21(30)16-18)17-20(29)26(5,32)25(2,3)4/h7,9-10,20-21,24,31-32H,1,8,11-17H2,2-6H3/t20-,21-,24-,26+,27-,28+,29-/m1/s1

InChIKey

OLKNJLQXKYIUDJ-IHFGGWKQSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-5-but-3-enyl-16-[(2S)-2-hydroxy-3,3-dimethylbutan-2-yl]-15-methoxy-13-oxa-5-azahexacyclo[13.2.2.12,8.01,6.02,14.012,20]icosa-8(20),9,11-trien-11-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]+	468.310836	216.7
[M+Na]+	490.292778	217.6
[M-H]-	466.296284	212.5
[M+NH4]+	485.337383	234.3
[M+K]+	506.266718	212.9
[M+H-H2O]+	450.300820	206.1
[M+HCOO]-	512.301761	209.1
[M+CH3COO]-	526.317411	219.3
[M+Na-2H]-	488.278226	222.3
[M]+	467.30301142	218.7
[M]-	467.30410858	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.310836

216.7

[M+Na]+

490.292778

217.6

[M-H]-

466.296284

212.5

[M+NH4]+

485.337383

234.3

[M+K]+

506.266718

212.9

[M+H-H2O]+

450.300820

206.1

[M+HCOO]-

512.301761

209.1

[M+CH3COO]-

526.317411

219.3

[M+Na-2H]-

488.278226

222.3

[M]+

467.30301142

218.7

[M]-

467.30410858

218.7

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

N-(3-butenyl)norbuprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe