PubChemLite - Paralaudin (C21H25NO5)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25NO5/c1-11(23)25-16-6-4-13-10-15-14-5-7-17(26-12(2)24)20-21(14,8-9-22(15)3)18(13)19(16)27-20/h4,6,14-15,17,20H,5,7-10H2,1-3H3/t14-,15+,17-,20-,21-/m0/s1

InChIKey

NCXVKLDKUADJPV-PVHGPHFFSA-N

Compound name

[(4R,4aR,7S,7aR,12bS)-9-acetyloxy-3-methyl-2,4,4a,5,6,7,7a,13-octahydro-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]+	372.18056	186.5
[M+Na]+	394.16250	196.4
[M+NH4]+	389.20710	195.8
[M+K]+	410.13644	191.0
[M-H]-	370.16600	188.4
[M+Na-2H]-	392.14795	185.2
[M]+	371.17273	188.4
[M]-	371.17383	188.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

372.18056

186.5

[M+Na]+

394.16250

196.4

[M+NH4]+

389.20710

195.8

[M+K]+

410.13644

191.0

[M-H]-

370.16600

188.4

[M+Na-2H]-

392.14795

185.2

[M]+

371.17273

188.4

[M]-

371.17383

188.4

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

Paralaudin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe