Hapalindole q (C21H24N2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24N2S/c1-5-21(4)11-10-15(14(2)3)19(20(21)23-13-24)17-12-22-18-9-7-6-8-16(17)18/h5-9,12,15,19-20,22H,1-2,10-11H2,3-4H3/t15-,19+,20+,21-/m0/s1

InChIKey

PPHWDUZMWNUINO-NOOVBMIQSA-N

Compound name

3-[(1R,2R,3R,6R)-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]+	337.173296	180.7
[M+Na]+	359.155238	188.7
[M-H]-	335.158744	186.7
[M+NH4]+	354.199843	198.6
[M+K]+	375.129178	180.5
[M+H-H2O]+	319.163280	173.7
[M+HCOO]-	381.164221	194.8
[M+CH3COO]-	395.179871	213.4
[M+Na-2H]-	357.140686	179.0
[M]+	336.16547142	179.8
[M]-	336.16656858	179.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.173296

180.7

[M+Na]+

359.155238

188.7

[M-H]-

335.158744

186.7

[M+NH4]+

354.199843

198.6

[M+K]+

375.129178

180.5

[M+H-H2O]+

319.163280

173.7

[M+HCOO]-

381.164221

194.8

[M+CH3COO]-

395.179871

213.4

[M+Na-2H]-

357.140686

179.0

[M]+

336.16547142

179.8

[M]-

336.16656858

179.8

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

Hapalindole q

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe