PubChemLite - 100657-78-1 (C21H25NO6)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25NO6/c1-4-26-19(23)27-14-7-8-21(24)15-11-12-5-6-13(25-3)17-16(12)20(21,18(14)28-17)9-10-22(15)2/h5-8,14-15,18,24H,4,9-11H2,1-3H3/t14-,15+,18-,20-,21+/m0/s1

InChIKey

BVSRUBHJOCIROM-MXUFIIGOSA-N

Compound name

[(4R,4aS,7S,7aR,12bS)-4a-hydroxy-9-methoxy-3-methyl-1,2,4,7,7a,13-hexahydro-4,12-methanobenzofuro[3,2-e]isoquinolin-7-yl] ethyl carbonate

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]+	388.17546	188.4
[M+Na]+	410.15740	194.6
[M-H]-	386.16090	191.3
[M+NH4]+	405.20200	206.2
[M+K]+	426.13134	192.8
[M+H-H2O]+	370.16544	180.0
[M+HCOO]-	432.16638	196.5
[M+CH3COO]-	446.18203	197.0
[M+Na-2H]-	408.14285	192.3
[M]+	387.16763	193.3
[M]-	387.16873	193.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

388.17546

188.4

[M+Na]+

410.15740

194.6

[M-H]-

386.16090

191.3

[M+NH4]+

405.20200

206.2

[M+K]+

426.13134

192.8

[M+H-H2O]+

370.16544

180.0

[M+HCOO]-

432.16638

196.5

[M+CH3COO]-

446.18203

197.0

[M+Na-2H]-

408.14285

192.3

[M]+

387.16763

193.3

[M]-

387.16873

193.3

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

100657-78-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe