PubChemLite - (+)-malbrancheamide c(1+) (C21H24BrN3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H24BrN3O/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

LMABZAWQQDGLLN-DQLDELGASA-N

Compound name

(1S,13S,15S)-7-bromo-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]+	414.11754	205.0
[M+Na]+	436.09948	206.2
[M+NH4]+	431.14408	214.3
[M+K]+	452.07342	201.8
[M-H]-	412.10298	203.1
[M+Na-2H]-	434.08493	200.5
[M]+	413.10971	203.9
[M]-	413.11081	203.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.11754

205.0

[M+Na]+

436.09948

206.2

[M+NH4]+

431.14408

214.3

[M+K]+

452.07342

201.8

[M-H]-

412.10298

203.1

[M+Na-2H]-

434.08493

200.5

[M]+

413.10971

203.9

[M]-

413.11081

203.9

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

(+)-malbrancheamide c(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe