PubChemLite - Hapalindole t (C21H23ClN2OS)

Structural Information

Molecular Formula

SMILES

C[C@@]1([C@@H](C[C@H]2[C@@]3([C@H]1NC(=O)S3)C4=CNC5=CC=CC(=C54)C2(C)C)Cl)C=C

InChI

InChI=1S/C21H23ClN2OS/c1-5-20(4)15(22)9-14-19(2,3)11-7-6-8-13-16(11)12(10-23-13)21(14)17(20)24-18(25)26-21/h5-8,10,14-15,17,23H,1,9H2,2-4H3,(H,24,25)/t14-,15-,17+,20+,21-/m1/s1

InChIKey

HQHRKXNDJILQCX-NFWXSOHESA-N

Compound name

(2S,6S,7R,8R,10R)-8-chloro-7-ethenyl-7,11,11-trimethyl-3-thia-5,17-diazapentacyclo[10.6.1.02,6.02,10.016,19]nonadeca-1(18),12(19),13,15-tetraen-4-one

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]+	387.12923	188.5
[M+Na]+	409.11117	200.7
[M-H]-	385.11467	190.6
[M+NH4]+	404.15577	211.8
[M+K]+	425.08511	191.1
[M+H-H2O]+	369.11921	183.3
[M+HCOO]-	431.12015	190.1
[M+CH3COO]-	445.13580	197.9
[M+Na-2H]-	407.09662	188.9
[M]+	386.12140	191.6
[M]-	386.12250	191.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

387.12923

188.5

[M+Na]+

409.11117

200.7

[M-H]-

385.11467

190.6

[M+NH4]+

404.15577

211.8

[M+K]+

425.08511

191.1

[M+H-H2O]+

369.11921

183.3

[M+HCOO]-

431.12015

190.1

[M+CH3COO]-

445.13580

197.9

[M+Na-2H]-

407.09662

188.9

[M]+

386.12140

191.6

[M]-

386.12250

191.6

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

Hapalindole t

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe