PubChemLite - 2-naphthalenecarboximidamide, 6-[(2r)-2-[3,4-dihydro-1-(4-methylcyclohexyl)-7-isoquinolinyl]cyclopropyl]- (C30H33N3)

Structural Information

Molecular Formula

SMILES

CC1CCC(CC1)C2=NCCC3=C2C=C(C=C3)[C@@H]4CC4C5=CC6=C(C=C5)C=C(C=C6)C(=N)N

InChI

InChI=1S/C30H33N3/c1-18-2-4-20(5-3-18)29-28-16-24(9-6-19(28)12-13-33-29)27-17-26(27)23-10-7-22-15-25(30(31)32)11-8-21(22)14-23/h6-11,14-16,18,20,26-27H,2-5,12-13,17H2,1H3,(H3,31,32)/t18?,20?,26?,27-/m0/s1

InChIKey

LPWCQZXVCAEKJG-BCGCTUHLSA-N

Compound name

6-[(2R)-2-[1-(4-methylcyclohexyl)-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]+	436.27474	201.7
[M+Na]+	458.25668	206.5
[M-H]-	434.26018	212.0
[M+NH4]+	453.30128	205.7
[M+K]+	474.23062	197.8
[M+H-H2O]+	418.26472	190.6
[M+HCOO]-	480.26566	215.3
[M+CH3COO]-	494.28131	207.8
[M+Na-2H]-	456.24213	201.2
[M]+	435.26691	195.6
[M]-	435.26801	195.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

436.27474

201.7

[M+Na]+

458.25668

206.5

[M-H]-

434.26018

212.0

[M+NH4]+

453.30128

205.7

[M+K]+

474.23062

197.8

[M+H-H2O]+

418.26472

190.6

[M+HCOO]-

480.26566

215.3

[M+CH3COO]-

494.28131

207.8

[M+Na-2H]-

456.24213

201.2

[M]+

435.26691

195.6

[M]-

435.26801

195.6

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-[3,4-dihydro-1-(4-methylcyclohexyl)-7-isoquinolinyl]cyclopropyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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