PubChemLite - Hapalindole m (C21H24N2S)

Structural Information

Molecular Formula

SMILES

C[C@@]1(CC[C@H]2[C@@H]([C@H]1N=C=S)C3=CNC4=CC=CC(=C43)C2(C)C)C=C

InChI

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

InChIKey

IFJQNMZCVDODPB-RMYQPGKMSA-N

Compound name

(2R,3R,4R,7S)-4-ethenyl-3-isothiocyanato-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),9(16),10,12-tetraene

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]+	337.17330	177.6
[M+Na]+	359.15524	187.6
[M-H]-	335.15874	181.3
[M+NH4]+	354.19984	200.1
[M+K]+	375.12918	179.5
[M+H-H2O]+	319.16328	170.9
[M+HCOO]-	381.16422	189.1
[M+CH3COO]-	395.17987	188.1
[M+Na-2H]-	357.14069	180.8
[M]+	336.16547	179.3
[M]-	336.16657	179.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.17330

177.6

[M+Na]+

359.15524

187.6

[M-H]-

335.15874

181.3

[M+NH4]+

354.19984

200.1

[M+K]+

375.12918

179.5

[M+H-H2O]+

319.16328

170.9

[M+HCOO]-

381.16422

189.1

[M+CH3COO]-

395.17987

188.1

[M+Na-2H]-

357.14069

180.8

[M]+

336.16547

179.3

[M]-

336.16657

179.3

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

Hapalindole m

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe