(3r)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine (C22H26N2O4)

Structural Information

Molecular Formula

SMILES

CC[C@]12C[C@@](C3=NC4=C([C@]35[C@H]1N(CC5)CC=C2)C=CC(=C4)OC)(C(=O)OC)O

InChI

InChI=1S/C22H26N2O4/c1-4-20-8-5-10-24-11-9-21(18(20)24)15-7-6-14(27-2)12-16(15)23-17(21)22(26,13-20)19(25)28-3/h5-8,12,18,26H,4,9-11,13H2,1-3H3/t18-,20-,21-,22+/m0/s1

InChIKey

ADHQBWGHPFFYKI-JKLQHZFJSA-N

Compound name

methyl (1R,10R,12R,19S)-12-ethyl-10-hydroxy-5-methoxy-8,16-diazapentacyclo[10.6.1.01,9.02,7.016,19]nonadeca-2(7),3,5,8,13-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]+	383.196546	191.4
[M+Na]+	405.178488	199.6
[M-H]-	381.181994	194.4
[M+NH4]+	400.223093	212.9
[M+K]+	421.152428	194.5
[M+H-H2O]+	365.186530	183.0
[M+HCOO]-	427.187471	202.1
[M+CH3COO]-	441.203121	200.4
[M+Na-2H]-	403.163936	193.7
[M]+	382.18872142	194.6
[M]-	382.18981858	194.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

383.196546

191.4

[M+Na]+

405.178488

199.6

[M-H]-

381.181994

194.4

[M+NH4]+

400.223093

212.9

[M+K]+

421.152428

194.5

[M+H-H2O]+

365.186530

183.0

[M+HCOO]-

427.187471

202.1

[M+CH3COO]-

441.203121

200.4

[M+Na-2H]-

403.163936

193.7

[M]+

382.18872142

194.6

[M]-

382.18981858

194.6

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

(3r)-1,2-didehydro-3-hydroxy-16-methoxy-2,3-dihydrotabersonine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe