PubChemLite - Buprenorphine hemiadipate hydrochloride (C35H49NO7)

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)OC(=O)CCCCC(=O)O)O4)CC7CC7)OC)(C(C)(C)C)O

InChI

InChI=1S/C35H49NO7/c1-31(2,3)32(4,40)24-19-33-14-15-35(24,41-5)30-34(33)16-17-36(20-21-10-11-21)25(33)18-22-12-13-23(29(43-30)28(22)34)42-27(39)9-7-6-8-26(37)38/h12-13,21,24-25,30,40H,6-11,14-20H2,1-5H3,(H,37,38)/t24-,25-,30-,32+,33-,34+,35-/m1/s1

InChIKey

CVIJJOARNCQGON-XYQNZYJMSA-N

Compound name

6-[[(1S,2S,6R,14R,15R,16R)-5-(cyclopropylmethyl)-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-yl]oxy]-6-oxohexanoic acid

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]+	596.35818	234.8
[M+Na]+	618.34012	233.0
[M-H]-	594.34362	231.8
[M+NH4]+	613.38472	241.5
[M+K]+	634.31406	231.3
[M+H-H2O]+	578.34816	226.2
[M+HCOO]-	640.34910	222.0
[M+CH3COO]-	654.36475	262.4
[M+Na-2H]-	616.32557	238.1
[M]+	595.35035	242.3
[M]-	595.35145	242.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

596.35818

234.8

[M+Na]+

618.34012

233.0

[M-H]-

594.34362

231.8

[M+NH4]+

613.38472

241.5

[M+K]+

634.31406

231.3

[M+H-H2O]+

578.34816

226.2

[M+HCOO]-

640.34910

222.0

[M+CH3COO]-

654.36475

262.4

[M+Na-2H]-

616.32557

238.1

[M]+

595.35035

242.3

[M]-

595.35145

242.3

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

Buprenorphine hemiadipate hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe