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

Structural Information

Molecular Formula

SMILES

CC1([C@@H]2C[C@]34CCCN3C[C@@]2(CC5=C1NC6=C5C=C(C=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)9-14-13-8-12(22)4-5-15(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

NPJZWUULBVDKRA-DQLDELGASA-N

Compound name

(1S,13S,15S)-6-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	185.7
[M+Na]+	436.09948	195.8
[M-H]-	412.10298	186.5
[M+NH4]+	431.14408	209.6
[M+K]+	452.07342	182.0
[M+H-H2O]+	396.10752	181.9
[M+HCOO]-	458.10846	187.2
[M+CH3COO]-	472.12411	194.4
[M+Na-2H]-	434.08493	190.3
[M]+	413.10971	201.7
[M]-	413.11081	201.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.11754

185.7

[M+Na]+

436.09948

195.8

[M-H]-

412.10298

186.5

[M+NH4]+

431.14408

209.6

[M+K]+

452.07342

182.0

[M+H-H2O]+

396.10752

181.9

[M+HCOO]-

458.10846

187.2

[M+CH3COO]-

472.12411

194.4

[M+Na-2H]-

434.08493

190.3

[M]+

413.10971

201.7

[M]-

413.11081

201.7

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

(+)-isomalbrancheamide c(1+)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe