12-epi-hapalindole c (C21H24N2)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1CC[C@@]([C@@H]([C@@H]1C2=CNC3=CC=CC=C32)[N+]#[C-])(C)C=C

InChI

InChI=1S/C21H24N2/c1-6-21(4)12-11-15(14(2)3)19(20(21)22-5)17-13-23-18-10-8-7-9-16(17)18/h6-10,13,15,19-20,23H,1-2,11-12H2,3-4H3/t15-,19+,20-,21-/m1/s1

InChIKey

KGWATBYKCMCFLC-CGRMTHRGSA-N

Compound name

3-[(1S,2R,3S,6S)-3-ethenyl-2-isocyano-3-methyl-6-prop-1-en-2-ylcyclohexyl]-1H-indole

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]+	305.201216	185.0
[M+Na]+	327.183158	194.5
[M-H]-	303.186664	187.2
[M+NH4]+	322.227763	200.1
[M+K]+	343.157098	178.6
[M+H-H2O]+	287.191200	175.6
[M+HCOO]-	349.192141	197.1
[M+CH3COO]-	363.207791	206.4
[M+Na-2H]-	325.168606	184.7
[M]+	304.19339142	173.2
[M]-	304.19448858	173.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

305.201216

185.0

[M+Na]+

327.183158

194.5

[M-H]-

303.186664

187.2

[M+NH4]+

322.227763

200.1

[M+K]+

343.157098

178.6

[M+H-H2O]+

287.191200

175.6

[M+HCOO]-

349.192141

197.1

[M+CH3COO]-

363.207791

206.4

[M+Na-2H]-

325.168606

184.7

[M]+

304.19339142

173.2

[M]-

304.19448858

173.2

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

12-epi-hapalindole c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe