PubChemLite - 2-naphthalenecarboximidamide, 6-[(2r)-2-[1-[4-(1,1-dimethylethyl)cyclohexyl]-3,4-dihydro-7-isoquinolinyl]cyclopropyl]- (C33H39N3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1CCC(CC1)C2=NCCC3=C2C=C(C=C3)[C@@H]4CC4C5=CC6=C(C=C5)C=C(C=C6)C(=N)N

InChI

InChI=1S/C33H39N3/c1-33(2,3)27-12-10-21(11-13-27)31-30-18-25(7-4-20(30)14-15-36-31)29-19-28(29)24-8-5-23-17-26(32(34)35)9-6-22(23)16-24/h4-9,16-18,21,27-29H,10-15,19H2,1-3H3,(H3,34,35)/t21?,27?,28?,29-/m0/s1

InChIKey

ZQVVKXRLPHFVOG-CHOKKRFASA-N

Compound name

6-[(2R)-2-[1-(4-tert-butylcyclohexyl)-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]+	478.32168	213.5
[M+Na]+	500.30362	217.2
[M-H]-	476.30712	223.4
[M+NH4]+	495.34822	216.0
[M+K]+	516.27756	208.9
[M+H-H2O]+	460.31166	202.6
[M+HCOO]-	522.31260	224.5
[M+CH3COO]-	536.32825	218.5
[M+Na-2H]-	498.28907	212.5
[M]+	477.31385	207.8
[M]-	477.31495	207.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.32168

213.5

[M+Na]+

500.30362

217.2

[M-H]-

476.30712

223.4

[M+NH4]+

495.34822

216.0

[M+K]+

516.27756

208.9

[M+H-H2O]+

460.31166

202.6

[M+HCOO]-

522.31260

224.5

[M+CH3COO]-

536.32825

218.5

[M+Na-2H]-

498.28907

212.5

[M]+

477.31385

207.8

[M]-

477.31495

207.8

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

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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