PubChemLite - 2-naphthalenecarboximidamide, 6-[(2r)-2-(1-cycloheptyl-1,2,3,4-tetrahydro-2-methyl-7-isoquinolinyl)cyclopropyl]- (C31H37N3)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1C3CCCCCC3)C=C(C=C2)[C@@H]4CC4C5=CC6=C(C=C5)C=C(C=C6)C(=N)N

InChI

InChI=1S/C31H37N3/c1-34-15-14-20-8-11-25(18-29(20)30(34)21-6-4-2-3-5-7-21)28-19-27(28)24-12-9-23-17-26(31(32)33)13-10-22(23)16-24/h8-13,16-18,21,27-28,30H,2-7,14-15,19H2,1H3,(H3,32,33)/t27?,28-,30?/m0/s1

InChIKey

WHACOSJFLPGDKN-JWAPEYQUSA-N

Compound name

6-[(2R)-2-(1-cycloheptyl-2-methyl-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]+	452.30602	205.1
[M+Na]+	474.28796	208.0
[M-H]-	450.29146	215.9
[M+NH4]+	469.33256	208.5
[M+K]+	490.26190	204.4
[M+H-H2O]+	434.29600	196.0
[M+HCOO]-	496.29694	217.1
[M+CH3COO]-	510.31259	210.4
[M+Na-2H]-	472.27341	203.1
[M]+	451.29819	195.8
[M]-	451.29929	195.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

452.30602

205.1

[M+Na]+

474.28796

208.0

[M-H]-

450.29146

215.9

[M+NH4]+

469.33256

208.5

[M+K]+

490.26190

204.4

[M+H-H2O]+

434.29600

196.0

[M+HCOO]-

496.29694

217.1

[M+CH3COO]-

510.31259

210.4

[M+Na-2H]-

472.27341

203.1

[M]+

451.29819

195.8

[M]-

451.29929

195.8

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-cycloheptyl-1,2,3,4-tetrahydro-2-methyl-7-isoquinolinyl)cyclopropyl]-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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