PubChemLite - Yohimbic acid (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

C1C[C@@H]([C@@H]([C@@H]2[C@@H]1CN3CCC4=C([C@@H]3C2)NC5=CC=CC=C45)C(=O)O)O

InChI

InChI=1S/C20H24N2O3/c23-17-6-5-11-10-22-8-7-13-12-3-1-2-4-15(12)21-19(13)16(22)9-14(11)18(17)20(24)25/h1-4,11,14,16-18,21,23H,5-10H2,(H,24,25)/t11-,14-,16-,17-,18+/m0/s1

InChIKey

AADVZSXPNRLYLV-GKMXPDSGSA-N

Compound name

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

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]+	341.18596	181.2
[M+Na]+	363.16790	192.0
[M+NH4]+	358.21250	189.3
[M+K]+	379.14184	187.3
[M-H]-	339.17140	182.3
[M+Na-2H]-	361.15335	180.6
[M]+	340.17813	182.7
[M]-	340.17923	182.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.18596

181.2

[M+Na]+

363.16790

192.0

[M+NH4]+

358.21250

189.3

[M+K]+

379.14184

187.3

[M-H]-

339.17140

182.3

[M+Na-2H]-

361.15335

180.6

[M]+

340.17813

182.7

[M]-

340.17923

182.7

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

Yohimbic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe