PubChemLite - Chembl182065 (C26H27N3)

Structural Information

Molecular Formula

SMILES

CC(C)C1=NCCC2=C1C=C(C=C2)[C@@H]3CC3C4=CC5=C(C=C4)C=C(C=C5)C(=N)N

InChI

InChI=1S/C26H27N3/c1-15(2)25-24-13-20(6-3-16(24)9-10-29-25)23-14-22(23)19-7-4-18-12-21(26(27)28)8-5-17(18)11-19/h3-8,11-13,15,22-23H,9-10,14H2,1-2H3,(H3,27,28)/t22?,23-/m0/s1

InChIKey

APXAIXPMIFECKD-WCSIJFPASA-N

Compound name

6-[(2R)-2-(1-propan-2-yl-3,4-dihydroisoquinolin-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]+	382.22778	189.6
[M+Na]+	404.20972	196.8
[M-H]-	380.21322	198.5
[M+NH4]+	399.25432	196.4
[M+K]+	420.18366	188.7
[M+H-H2O]+	364.21776	180.0
[M+HCOO]-	426.21870	206.7
[M+CH3COO]-	440.23435	197.8
[M+Na-2H]-	402.19517	191.3
[M]+	381.21995	188.0
[M]-	381.22105	188.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

382.22778

189.6

[M+Na]+

404.20972

196.8

[M-H]-

380.21322

198.5

[M+NH4]+

399.25432

196.4

[M+K]+

420.18366

188.7

[M+H-H2O]+

364.21776

180.0

[M+HCOO]-

426.21870

206.7

[M+CH3COO]-

440.23435

197.8

[M+Na-2H]-

402.19517

191.3

[M]+

381.21995

188.0

[M]-

381.22105

188.0

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

Chembl182065

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe