20827-47-8 (C21H20N2O5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H20N2O5/c1-11(24)26-16-5-3-13-9-15-14-4-6-17(27-12(2)25)20-21(14,7-8-23(15)10-22)18(13)19(16)28-20/h3-6,14-15,17,20H,7-9H2,1-2H3/t14-,15+,17-,20-,21-/m0/s1

InChIKey

WGKXVAROYWUSEW-PVHGPHFFSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-cyano-2,4,4a,7,7a,13-hexahydro-1H-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] acetate

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]+	381.144476	186.4
[M+Na]+	403.126418	195.9
[M-H]-	379.129924	189.3
[M+NH4]+	398.171023	201.3
[M+K]+	419.100358	187.6
[M+H-H2O]+	363.134460	172.3
[M+HCOO]-	425.135401	193.1
[M+CH3COO]-	439.151051	194.0
[M+Na-2H]-	401.111866	188.0
[M]+	380.13665142	184.3
[M]-	380.13774858	184.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

381.144476

186.4

[M+Na]+

403.126418

195.9

[M-H]-

379.129924

189.3

[M+NH4]+

398.171023

201.3

[M+K]+

419.100358

187.6

[M+H-H2O]+

363.134460

172.3

[M+HCOO]-

425.135401

193.1

[M+CH3COO]-

439.151051

194.0

[M+Na-2H]-

401.111866

188.0

[M]+

380.13665142

184.3

[M]-

380.13774858

184.3

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

20827-47-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe