PubChemLite - Hapalindole f (C21H23ClN2S)

Structural Information

Molecular Formula

SMILES

CC(=C)[C@H]1C[C@H]([C@]([C@@H]([C@@H]1C2=CNC3=CC=CC=C32)N=C=S)(C)C=C)Cl

InChI

InChI=1S/C21H23ClN2S/c1-5-21(4)18(22)10-15(13(2)3)19(20(21)24-12-25)16-11-23-17-9-7-6-8-14(16)17/h5-9,11,15,18-20,23H,1-2,10H2,3-4H3/t15-,18-,19+,20-,21+/m1/s1

InChIKey

GRQUFNAGGOBDNI-GRARQNNCSA-N

Compound name

3-[(1S,2R,3R,4R,6S)-4-chloro-3-ethenyl-2-isothiocyanato-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]+	371.13432	188.1
[M+Na]+	393.11626	197.6
[M-H]-	369.11976	194.3
[M+NH4]+	388.16086	205.7
[M+K]+	409.09020	187.9
[M+H-H2O]+	353.12430	182.0
[M+HCOO]-	415.12524	197.6
[M+CH3COO]-	429.14089	198.1
[M+Na-2H]-	391.10171	185.2
[M]+	370.12649	189.6
[M]-	370.12759	189.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.13432

188.1

[M+Na]+

393.11626

197.6

[M-H]-

369.11976

194.3

[M+NH4]+

388.16086

205.7

[M+K]+

409.09020

187.9

[M+H-H2O]+

353.12430

182.0

[M+HCOO]-

415.12524

197.6

[M+CH3COO]-

429.14089

198.1

[M+Na-2H]-

391.10171

185.2

[M]+

370.12649

189.6

[M]-

370.12759

189.6

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

Hapalindole f

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe