PubChemLite - Norbuprenorphine (C25H35NO4)

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)OC)(C(C)(C)C)O

InChI

InChI=1S/C25H35NO4/c1-21(2,3)22(4,28)16-13-23-8-9-25(16,29-5)20-24(23)10-11-26-17(23)12-14-6-7-15(27)19(30-20)18(14)24/h6-7,16-17,20,26-28H,8-13H2,1-5H3/t16-,17-,20-,22+,23-,24+,25-/m1/s1

InChIKey

YOYLLRBMGQRFTN-IOMBULRVSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-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]+	414.26390	196.7
[M+Na]+	436.24584	203.7
[M+NH4]+	431.29044	209.5
[M+K]+	452.21978	195.0
[M-H]-	412.24934	195.2
[M+Na-2H]-	434.23129	193.5
[M]+	413.25607	197.8
[M]-	413.25717	197.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.26390

196.7

[M+Na]+

436.24584

203.7

[M+NH4]+

431.29044

209.5

[M+K]+

452.21978

195.0

[M-H]-

412.24934

195.2

[M+Na-2H]-

434.23129

193.5

[M]+

413.25607

197.8

[M]-

413.25717

197.8

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

Norbuprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe