PubChemLite - Rosiptor (C20H35NO2)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@@H](C[C@@H]1CO)O)[C@H]2CC[C@]3([C@H]([C@@H]2CN)CCC3=C)C

InChI

InChI=1S/C20H35NO2/c1-13-4-5-17-16(11-21)18(7-9-19(13,17)2)20(3)8-6-15(23)10-14(20)12-22/h14-18,22-23H,1,4-12,21H2,2-3H3/t14-,15+,16+,17+,18+,19-,20+/m1/s1

InChIKey

MDEJTPWQNNMAQF-BVMLLJBZSA-N

Compound name

(1S,3S,4R)-4-[(3aS,4R,5S,7aS)-4-(aminomethyl)-7a-methyl-1-methylidene-3,3a,4,5,6,7-hexahydro-2H-inden-5-yl]-3-(hydroxymethyl)-4-methylcyclohexan-1-ol

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]+	322.27406	180.6
[M+Na]+	344.25600	187.1
[M+NH4]+	339.30060	190.9
[M+K]+	360.22994	179.1
[M-H]-	320.25950	183.2
[M+Na-2H]-	342.24145	183.2
[M]+	321.26623	182.2
[M]-	321.26733	182.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

322.27406

180.6

[M+Na]+

344.25600

187.1

[M+NH4]+

339.30060

190.9

[M+K]+

360.22994

179.1

[M-H]-

320.25950

183.2

[M+Na-2H]-

342.24145

183.2

[M]+

321.26623

182.2

[M]-

321.26733

182.2

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

Rosiptor

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe