PubChemLite - 2-naphthalenecarboximidamide, 6-[(2r)-2-[1,2,3,4-tetrahydro-1-(1-methylethyl)-2-(2-propenyl)-7-isoquinolinyl]cyclopropyl]- (C29H33N3)

Structural Information

Molecular Formula

SMILES

CC(C)C1C2=C(CCN1CC=C)C=CC(=C2)[C@@H]3CC3C4=CC5=C(C=C4)C=C(C=C5)C(=N)N

InChI

InChI=1S/C29H33N3/c1-4-12-32-13-11-19-5-8-23(16-27(19)28(32)18(2)3)26-17-25(26)22-9-6-21-15-24(29(30)31)10-7-20(21)14-22/h4-10,14-16,18,25-26,28H,1,11-13,17H2,2-3H3,(H3,30,31)/t25?,26-,28?/m0/s1

InChIKey

IITMATQHQFKDFU-CGVRRFLZSA-N

Compound name

6-[(2R)-2-(1-propan-2-yl-2-prop-2-enyl-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]+	424.27474	202.6
[M+Na]+	446.25668	208.5
[M-H]-	422.26018	210.8
[M+NH4]+	441.30128	207.7
[M+K]+	462.23062	199.5
[M+H-H2O]+	406.26472	192.7
[M+HCOO]-	468.26566	217.3
[M+CH3COO]-	482.28131	209.3
[M+Na-2H]-	444.24213	201.0
[M]+	423.26691	200.3
[M]-	423.26801	200.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

424.27474

202.6

[M+Na]+

446.25668

208.5

[M-H]-

422.26018

210.8

[M+NH4]+

441.30128

207.7

[M+K]+

462.23062

199.5

[M+H-H2O]+

406.26472

192.7

[M+HCOO]-

468.26566

217.3

[M+CH3COO]-

482.28131

209.3

[M+Na-2H]-

444.24213

201.0

[M]+

423.26691

200.3

[M]-

423.26801

200.3

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

2-naphthalenecarboximidamide, 6-[(2r)-2-[1,2,3,4-tetrahydro-1-(1-methylethyl)-2-(2-propenyl)-7-isoquinolinyl]cyclopropyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe