PubChemLite - Hapalindole k (C21H21ClN2)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](CC2=C([C@H]1[N+]#[C-])C3=CNC4=CC=CC(=C43)C2(C)C)Cl)C=C

InChI

InChI=1S/C21H21ClN2/c1-6-21(4)16(22)10-14-18(19(21)23-5)12-11-24-15-9-7-8-13(17(12)15)20(14,2)3/h6-9,11,16,19,24H,1,10H2,2-4H3/t16-,19-,21+/m1/s1

InChIKey

VRTCQZPYIDLYAS-BSIFCXSSSA-N

Compound name

(3R,4R,5R)-5-chloro-4-ethenyl-3-isocyano-4,8,8-trimethyl-14-azatetracyclo[7.6.1.02,7.013,16]hexadeca-1(15),2(7),9(16),10,12-pentaene

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]+	337.14658	190.7
[M+Na]+	359.12852	204.9
[M-H]-	335.13202	191.8
[M+NH4]+	354.17312	209.9
[M+K]+	375.10246	185.3
[M+H-H2O]+	319.13656	182.5
[M+HCOO]-	381.13750	197.8
[M+CH3COO]-	395.15315	212.3
[M+Na-2H]-	357.11397	193.7
[M]+	336.13875	184.7
[M]-	336.13985	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

337.14658

190.7

[M+Na]+

359.12852

204.9

[M-H]-

335.13202

191.8

[M+NH4]+

354.17312

209.9

[M+K]+

375.10246

185.3

[M+H-H2O]+

319.13656

182.5

[M+HCOO]-

381.13750

197.8

[M+CH3COO]-

395.15315

212.3

[M+Na-2H]-

357.11397

193.7

[M]+

336.13875

184.7

[M]-

336.13985

184.7

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

Hapalindole k

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe