PubChemLite - (+)-malbrancheamide d (C21H23BrClN3O)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C21H23BrClN3O/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

VLIVGPAAISBPTR-DQLDELGASA-N

Compound name

(1S,13S,15S)-6-bromo-7-chloro-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]+	448.07858	190.8
[M+Na]+	470.06052	202.6
[M-H]-	446.06402	191.8
[M+NH4]+	465.10512	214.6
[M+K]+	486.03446	187.8
[M+H-H2O]+	430.06856	187.8
[M+HCOO]-	492.06950	188.3
[M+CH3COO]-	506.08515	199.5
[M+Na-2H]-	468.04597	194.7
[M]+	447.07075	209.0
[M]-	447.07185	209.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.07858

190.8

[M+Na]+

470.06052

202.6

[M-H]-

446.06402

191.8

[M+NH4]+

465.10512

214.6

[M+K]+

486.03446

187.8

[M+H-H2O]+

430.06856

187.8

[M+HCOO]-

492.06950

188.3

[M+CH3COO]-

506.08515

199.5

[M+Na-2H]-

468.04597

194.7

[M]+

447.07075

209.0

[M]-

447.07185

209.0

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

(+)-malbrancheamide d

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe