PubChemLite - 6-[(2r)-2-(2-acetyl-1-isopropyl-3,4-dihydro-1h-isoquinolin-7-yl)cyclopropyl]naphthalene-2-carboxamidine (C28H31N3O)

Structural Information

Molecular Formula

SMILES

CC(C)C1C2=C(CCN1C(=O)C)C=CC(=C2)[C@@H]3CC3C4=CC5=C(C=C4)C=C(C=C5)C(=N)N

InChI

InChI=1S/C28H31N3O/c1-16(2)27-26-14-22(7-4-18(26)10-11-31(27)17(3)32)25-15-24(25)21-8-5-20-13-23(28(29)30)9-6-19(20)12-21/h4-9,12-14,16,24-25,27H,10-11,15H2,1-3H3,(H3,29,30)/t24?,25-,27?/m0/s1

InChIKey

CFKHJXDYCCIBRI-AYIJWJHJSA-N

Compound name

6-[(2R)-2-(2-acetyl-1-propan-2-yl-3,4-dihydro-1H-isoquinolin-7-yl)cyclopropyl]naphthalene-2-carboximidamide

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]+	426.25398	201.4
[M+Na]+	448.23592	207.4
[M-H]-	424.23942	210.0
[M+NH4]+	443.28052	206.4
[M+K]+	464.20986	199.7
[M+H-H2O]+	408.24396	192.0
[M+HCOO]-	470.24490	215.6
[M+CH3COO]-	484.26055	208.3
[M+Na-2H]-	446.22137	199.5
[M]+	425.24615	199.7
[M]-	425.24725	199.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

426.25398

201.4

[M+Na]+

448.23592

207.4

[M-H]-

424.23942

210.0

[M+NH4]+

443.28052

206.4

[M+K]+

464.20986

199.7

[M+H-H2O]+

408.24396

192.0

[M+HCOO]-

470.24490

215.6

[M+CH3COO]-

484.26055

208.3

[M+Na-2H]-

446.22137

199.5

[M]+

425.24615

199.7

[M]-

425.24725

199.7

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

6-[(2r)-2-(2-acetyl-1-isopropyl-3,4-dihydro-1h-isoquinolin-7-yl)cyclopropyl]naphthalene-2-carboxamidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe