PubChemLite - (+)-premalbrancheamide (C21H25N3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H25N3O/c1-19(2)16-11-21-8-5-9-24(21)12-20(16,23-18(21)25)10-14-13-6-3-4-7-15(13)22-17(14)19/h3-4,6-7,16,22H,5,8-12H2,1-2H3,(H,23,25)/t16-,20+,21-/m0/s1

InChIKey

LBTZXCFDJFHPMI-DQLDELGASA-N

Compound name

(1S,13S,15S)-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]+	336.20705	180.9
[M+Na]+	358.18899	191.7
[M+NH4]+	353.23359	195.3
[M+K]+	374.16293	181.6
[M-H]-	334.19249	180.7
[M+Na-2H]-	356.17444	180.7
[M]+	335.19922	182.9
[M]-	335.20032	182.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

336.20705

180.9

[M+Na]+

358.18899

191.7

[M+NH4]+

353.23359

195.3

[M+K]+

374.16293

181.6

[M-H]-

334.19249

180.7

[M+Na-2H]-

356.17444

180.7

[M]+

335.19922

182.9

[M]-

335.20032

182.9

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

(+)-premalbrancheamide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe