84962-45-8 (C20H21NO4)

Structural Information

Molecular Formula

SMILES

COC1=C2C3=C(C[C@@H]4[C@]5([C@]3(CCN4CC#C)[C@@H](O2)C(=O)CC5)O)C=C1

InChI

InChI=1S/C20H21NO4/c1-3-9-21-10-8-19-16-12-4-5-14(24-2)17(16)25-18(19)13(22)6-7-20(19,23)15(21)11-12/h1,4-5,15,18,23H,6-11H2,2H3/t15-,18+,19+,20-/m1/s1

InChIKey

CJIBNJHPNWBQCT-XFWGSAIBSA-N

Compound name

(4R,4aS,7aR,12bS)-4a-hydroxy-9-methoxy-3-prop-2-ynyl-2,4,5,6,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-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]+	340.154336	177.0
[M+Na]+	362.136278	188.6
[M-H]-	338.139784	178.4
[M+NH4]+	357.180883	195.0
[M+K]+	378.110218	177.0
[M+H-H2O]+	322.144320	163.7
[M+HCOO]-	384.145261	181.2
[M+CH3COO]-	398.160911	185.1
[M+Na-2H]-	360.121726	180.1
[M]+	339.14651142	172.3
[M]-	339.14760858	172.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

340.154336

177.0

[M+Na]+

362.136278

188.6

[M-H]-

338.139784

178.4

[M+NH4]+

357.180883

195.0

[M+K]+

378.110218

177.0

[M+H-H2O]+

322.144320

163.7

[M+HCOO]-

384.145261

181.2

[M+CH3COO]-

398.160911

185.1

[M+Na-2H]-

360.121726

180.1

[M]+

339.14651142

172.3

[M]-

339.14760858

172.3

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

84962-45-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe