PubChemLite - (-)-(r)-19-hydroxytabersonine (C21H24N2O3)

Structural Information

Molecular Formula

SMILES

C[C@H]([C@]12CC(=C3[C@@]4([C@H]1N(CC4)CC=C2)C5=CC=CC=C5N3)C(=O)OC)O

InChI

InChI=1S/C21H24N2O3/c1-13(24)20-8-5-10-23-11-9-21(19(20)23)15-6-3-4-7-16(15)22-17(21)14(12-20)18(25)26-2/h3-8,13,19,22,24H,9-12H2,1-2H3/t13-,19+,20+,21+/m1/s1

InChIKey

XDGRXQNYJMQLPU-VLCNGCBASA-N

Compound name

methyl (1R,12S,19R)-12-[(1R)-1-hydroxyethyl]-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2,4,6,9,13-pentaene-10-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]+	353.18596	185.7
[M+Na]+	375.16790	191.7
[M-H]-	351.17140	187.0
[M+NH4]+	370.21250	205.5
[M+K]+	391.14184	185.9
[M+H-H2O]+	335.17594	177.9
[M+HCOO]-	397.17688	194.2
[M+CH3COO]-	411.19253	193.7
[M+Na-2H]-	373.15335	186.1
[M]+	352.17813	183.9
[M]-	352.17923	183.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.18596

185.7

[M+Na]+

375.16790

191.7

[M-H]-

351.17140

187.0

[M+NH4]+

370.21250

205.5

[M+K]+

391.14184

185.9

[M+H-H2O]+

335.17594

177.9

[M+HCOO]-

397.17688

194.2

[M+CH3COO]-

411.19253

193.7

[M+Na-2H]-

373.15335

186.1

[M]+

352.17813

183.9

[M]-

352.17923

183.9

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

(-)-(r)-19-hydroxytabersonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe