PubChemLite - Yohimbine (C21H26N2O3)

Structural Information

Molecular Formula

SMILES

COC(=O)[C@H]1[C@H](CC[C@@H]2[C@@H]1C[C@H]3C4=C(CCN3C2)C5=CC=CC=C5N4)O

InChI

InChI=1S/C21H26N2O3/c1-26-21(25)19-15-10-17-20-14(13-4-2-3-5-16(13)22-20)8-9-23(17)11-12(15)6-7-18(19)24/h2-5,12,15,17-19,22,24H,6-11H2,1H3/t12-,15-,17-,18-,19+/m0/s1

InChIKey

BLGXFZZNTVWLAY-SCYLSFHTSA-N

Compound name

methyl (1S,15R,18S,19R,20S)-18-hydroxy-1,3,11,12,14,15,16,17,18,19,20,21-dodecahydroyohimban-19-carboxylate

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]+	355.20162	183.3
[M+Na]+	377.18356	188.5
[M-H]-	353.18706	183.8
[M+NH4]+	372.22816	197.6
[M+K]+	393.15750	181.8
[M+H-H2O]+	337.19160	174.7
[M+HCOO]-	399.19254	189.9
[M+CH3COO]-	413.20819	190.4
[M+Na-2H]-	375.16901	183.5
[M]+	354.19379	177.9
[M]-	354.19489	177.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.20162

183.3

[M+Na]+

377.18356

188.5

[M-H]-

353.18706

183.8

[M+NH4]+

372.22816

197.6

[M+K]+

393.15750

181.8

[M+H-H2O]+

337.19160

174.7

[M+HCOO]-

399.19254

189.9

[M+CH3COO]-

413.20819

190.4

[M+Na-2H]-

375.16901

183.5

[M]+

354.19379

177.9

[M]-

354.19489

177.9

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

Yohimbine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe