PubChemLite - 10-oxomorphine (C17H17NO4)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4[C@H]1C(=O)C5=C2C(=C(C=C5)O)O[C@H]3[C@H](C=C4)O

InChI

InChI=1S/C17H17NO4/c1-18-7-6-17-9-3-5-11(20)16(17)22-15-10(19)4-2-8(12(15)17)14(21)13(9)18/h2-5,9,11,13,16,19-20H,6-7H2,1H3/t9-,11-,13-,16-,17-/m0/s1

InChIKey

HNJBQZPKNKFLFM-CBEJNMEVSA-N

Compound name

(4S,4aR,7S,7aR,12bS)-7,9-dihydroxy-3-methyl-1,2,4,4a,7,7a-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-13-one

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]+	300.12303	166.1
[M+Na]+	322.10497	174.4
[M-H]-	298.10847	168.7
[M+NH4]+	317.14957	185.5
[M+K]+	338.07891	170.2
[M+H-H2O]+	282.11301	158.9
[M+HCOO]-	344.11395	175.1
[M+CH3COO]-	358.12960	176.3
[M+Na-2H]-	320.09042	170.4
[M]+	299.11520	166.0
[M]-	299.11630	166.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

300.12303

166.1

[M+Na]+

322.10497

174.4

[M-H]-

298.10847

168.7

[M+NH4]+

317.14957

185.5

[M+K]+

338.07891

170.2

[M+H-H2O]+

282.11301

158.9

[M+HCOO]-

344.11395

175.1

[M+CH3COO]-

358.12960

176.3

[M+Na-2H]-

320.09042

170.4

[M]+

299.11520

166.0

[M]-

299.11630

166.0

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

10-oxomorphine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe