Schembl154048 (C19H21NO4)

Structural Information

Molecular Formula

SMILES

CC(=O)[C@@]1(C=C[C@H]2[C@H]3CC4=C5[C@]2([C@H]1OC5=C(C=C4)O)CCN3C)O

InChI

InChI=1S/C19H21NO4/c1-10(21)19(23)6-5-12-13-9-11-3-4-14(22)16-15(11)18(12,17(19)24-16)7-8-20(13)2/h3-6,12-13,17,22-23H,7-9H2,1-2H3/t12-,13+,17+,18-,19+/m0/s1

InChIKey

MMYAHWMMNIFPHT-GKZIKETMSA-N

Compound name

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

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]+	328.154336	175.0
[M+Na]+	350.136278	182.3
[M-H]-	326.139784	177.2
[M+NH4]+	345.180883	194.9
[M+K]+	366.110218	178.4
[M+H-H2O]+	310.144320	167.4
[M+HCOO]-	372.145261	182.2
[M+CH3COO]-	386.160911	184.3
[M+Na-2H]-	348.121726	178.9
[M]+	327.14651142	174.9
[M]-	327.14760858	174.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

328.154336

175.0

[M+Na]+

350.136278

182.3

[M-H]-

326.139784

177.2

[M+NH4]+

345.180883

194.9

[M+K]+

366.110218

178.4

[M+H-H2O]+

310.144320

167.4

[M+HCOO]-

372.145261

182.2

[M+CH3COO]-

386.160911

184.3

[M+Na-2H]-

348.121726

178.9

[M]+

327.14651142

174.9

[M]-

327.14760858

174.9

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

Schembl154048

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe