PubChemLite - (+)-malbrancheamide(1+) (C21H23Cl2N3O)

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=CC(=C(C=C56)Cl)Cl)NC4=O)C

InChI

InChI=1S/C21H23Cl2N3O/c1-19(2)16-9-21-4-3-5-26(21)10-20(16,25-18(21)27)8-12-11-6-13(22)14(23)7-15(11)24-17(12)19/h6-7,16,24H,3-5,8-10H2,1-2H3,(H,25,27)/t16-,20+,21-/m0/s1

InChIKey

GZGGCZADGIBRHT-DQLDELGASA-N

Compound name

(1S,13S,15S)-6,7-dichloro-12,12-dimethyl-10,19,21-triazahexacyclo[13.5.2.01,13.03,11.04,9.015,19]docosa-3(11),4,6,8-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]+	404.12911	187.6
[M+Na]+	426.11105	200.6
[M+NH4]+	421.15565	202.0
[M+K]+	442.08499	189.4
[M-H]-	402.11455	187.6
[M+Na-2H]-	424.09650	187.6
[M]+	403.12128	190.5
[M]-	403.12238	190.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

404.12911

187.6

[M+Na]+

426.11105

200.6

[M+NH4]+

421.15565

202.0

[M+K]+

442.08499

189.4

[M-H]-

402.11455

187.6

[M+Na-2H]-

424.09650

187.6

[M]+

403.12128

190.5

[M]-

403.12238

190.5

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

(+)-malbrancheamide(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe