PubChemLite - Beta-chloromorphide (C17H18ClNO2)

Structural Information

Molecular Formula

SMILES

CN1CC[C@]23[C@@H]4C=C[C@@H]([C@H]2[C@H]1CC5=C3C(=C(C=C5)O)O4)Cl

InChI

InChI=1S/C17H18ClNO2/c1-19-7-6-17-13-5-3-10(18)15(17)11(19)8-9-2-4-12(20)16(21-13)14(9)17/h2-5,10-11,13,15,20H,6-8H2,1H3/t10-,11+,13-,15-,17+/m0/s1

InChIKey

VSGXFWNZWWGPCT-ZLLBLOTGSA-N

Compound name

(4R,4aR,5S,7aS,12bS)-5-chloro-3-methyl-2,4,4a,5,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-9-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]+	304.10988	168.4
[M+Na]+	326.09182	177.1
[M-H]-	302.09532	171.7
[M+NH4]+	321.13642	189.1
[M+K]+	342.06576	171.4
[M+H-H2O]+	286.09986	161.1
[M+HCOO]-	348.10080	174.0
[M+CH3COO]-	362.11645	178.7
[M+Na-2H]-	324.07727	172.4
[M]+	303.10205	169.3
[M]-	303.10315	169.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

304.10988

168.4

[M+Na]+

326.09182

177.1

[M-H]-

302.09532

171.7

[M+NH4]+

321.13642

189.1

[M+K]+

342.06576

171.4

[M+H-H2O]+

286.09986

161.1

[M+HCOO]-

348.10080

174.0

[M+CH3COO]-

362.11645

178.7

[M+Na-2H]-

324.07727

172.4

[M]+

303.10205

169.3

[M]-

303.10315

169.3

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

Beta-chloromorphide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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