PubChemLite - Diprenorphine (C26H35NO4)

Structural Information

Molecular Formula

SMILES

CC(C)([C@H]1C[C@@]23CC[C@@]1([C@H]4[C@@]25CCN([C@@H]3CC6=C5C(=C(C=C6)O)O4)CC7CC7)OC)O

InChI

InChI=1S/C26H35NO4/c1-23(2,29)18-13-24-8-9-26(18,30-3)22-25(24)10-11-27(14-15-4-5-15)19(24)12-16-6-7-17(28)21(31-22)20(16)25/h6-7,15,18-19,22,28-29H,4-5,8-14H2,1-3H3/t18-,19-,22-,24-,25+,26-/m1/s1

InChIKey

OIJXLIIMXHRJJH-KNLIIKEYSA-N

Compound name

(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-16-(2-hydroxypropan-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]+	426.26390	194.2
[M+Na]+	448.24584	197.8
[M-H]-	424.24934	193.8
[M+NH4]+	443.29044	208.3
[M+K]+	464.21978	193.7
[M+H-H2O]+	408.25388	183.6
[M+HCOO]-	470.25482	187.8
[M+CH3COO]-	484.27047	198.5
[M+Na-2H]-	446.23129	199.6
[M]+	425.25607	198.0
[M]-	425.25717	198.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.26390

194.2

[M+Na]+

448.24584

197.8

[M-H]-

424.24934

193.8

[M+NH4]+

443.29044

208.3

[M+K]+

464.21978

193.7

[M+H-H2O]+

408.25388

183.6

[M+HCOO]-

470.25482

187.8

[M+CH3COO]-

484.27047

198.5

[M+Na-2H]-

446.23129

199.6

[M]+

425.25607

198.0

[M]-

425.25717

198.0

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

Diprenorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe