PubChemLite - (+)-malbrancheamide b (C21H24ClN3O)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=CC(=C6)Cl)NC4=O)C

InChI

InChI=1S/C21H24ClN3O/c1-19(2)16-10-21-6-3-7-25(21)11-20(16,24-18(21)26)9-14-13-5-4-12(22)8-15(13)23-17(14)19/h4-5,8,16,23H,3,6-7,9-11H2,1-2H3,(H,24,26)/t16-,20+,21-/m0/s1

InChIKey

DXPVAKSJZFQGSS-DQLDELGASA-N

Compound name

(1S,13S,15S)-7-chloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4(9),5,7-tetraen-22-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]+	370.16808	180.7
[M+Na]+	392.15002	189.6
[M-H]-	368.15352	178.5
[M+NH4]+	387.19462	204.0
[M+K]+	408.12396	179.5
[M+H-H2O]+	352.15806	169.3
[M+HCOO]-	414.15900	178.8
[M+CH3COO]-	428.17465	187.8
[M+Na-2H]-	390.13547	184.2
[M]+	369.16025	180.6
[M]-	369.16135	180.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.16808

180.7

[M+Na]+

392.15002

189.6

[M-H]-

368.15352

178.5

[M+NH4]+

387.19462

204.0

[M+K]+

408.12396

179.5

[M+H-H2O]+

352.15806

169.3

[M+HCOO]-

414.15900

178.8

[M+CH3COO]-

428.17465

187.8

[M+Na-2H]-

390.13547

184.2

[M]+

369.16025

180.6

[M]-

369.16135

180.6

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

(+)-malbrancheamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe