PubChemLite - Hapalindole b (C21H23ClN2S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23ClN2S/c1-5-21(4)16(22)9-14-18(19(21)24-11-25)12-10-23-15-8-6-7-13(17(12)15)20(14,2)3/h5-8,10,14,16,18-19,23H,1,9H2,2-4H3/t14-,16+,18-,19+,21-/m0/s1

InChIKey

HYTBZXQKYMTBRU-DJNKVENRSA-N

Compound name

(2R,3R,4R,5R,7S)-5-chloro-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]+	371.13432	185.0
[M+Na]+	393.11626	196.5
[M-H]-	369.11976	188.9
[M+NH4]+	388.16086	207.2
[M+K]+	409.09020	187.0
[M+H-H2O]+	353.12430	179.4
[M+HCOO]-	415.12524	192.0
[M+CH3COO]-	429.14089	195.4
[M+Na-2H]-	391.10171	187.1
[M]+	370.12649	189.1
[M]-	370.12759	189.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

371.13432

185.0

[M+Na]+

393.11626

196.5

[M-H]-

369.11976

188.9

[M+NH4]+

388.16086

207.2

[M+K]+

409.09020

187.0

[M+H-H2O]+

353.12430

179.4

[M+HCOO]-

415.12524

192.0

[M+CH3COO]-

429.14089

195.4

[M+Na-2H]-

391.10171

187.1

[M]+

370.12649

189.1

[M]-

370.12759

189.1

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

Hapalindole b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe