De-ester-(-)-voacangine (C20H24N2O3)

Structural Information

Molecular Formula

SMILES

CC[C@H]1C[C@@H]2C[C@@]3([C@H]1N(C2)CCC4=C3NC5=C4C=C(C=C5)O)C(=O)O

InChI

InChI=1S/C20H24N2O3/c1-2-12-7-11-9-20(19(24)25)17-14(5-6-22(10-11)18(12)20)15-8-13(23)3-4-16(15)21-17/h3-4,8,11-12,18,21,23H,2,5-7,9-10H2,1H3,(H,24,25)/t11-,12+,18+,20-/m1/s1

InChIKey

GDRKTRUCIFZWEQ-PTTPRXRQSA-N

Compound name

(1S,15R,17S,18S)-17-ethyl-7-hydroxy-3,13-diazapentacyclo[13.3.1.02,10.04,9.013,18]nonadeca-2(10),4(9),5,7-tetraene-1-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	179.8
[M+Na]+	363.16790	186.1
[M-H]-	339.17140	177.3
[M+NH4]+	358.21250	198.4
[M+K]+	379.14184	180.6
[M+H-H2O]+	323.17594	174.0
[M+HCOO]-	385.17688	182.8
[M+CH3COO]-	399.19253	186.7
[M+Na-2H]-	361.15335	185.3
[M]+	340.17813	178.1
[M]-	340.17923	178.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

341.18596

179.8

[M+Na]+

363.16790

186.1

[M-H]-

339.17140

177.3

[M+NH4]+

358.21250

198.4

[M+K]+

379.14184

180.6

[M+H-H2O]+

323.17594

174.0

[M+HCOO]-

385.17688

182.8

[M+CH3COO]-

399.19253

186.7

[M+Na-2H]-

361.15335

185.3

[M]+

340.17813

178.1

[M]-

340.17923

178.1

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

De-ester-(-)-voacangine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe