PubChemLite - 7kkr9u1r1y (C24H28F3N3O2)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CC2=C(C=C1)[C@@H](OCC2)CCN3CCN(CC3)C4=CC=C(C=C4)C(F)(F)F

InChI

InChI=1S/C24H28F3N3O2/c1-28-23(31)18-2-7-21-17(16-18)9-15-32-22(21)8-10-29-11-13-30(14-12-29)20-5-3-19(4-6-20)24(25,26)27/h2-7,16,22H,8-15H2,1H3,(H,28,31)/t22-/m0/s1

InChIKey

OZAMNAOLLOLKRG-QFIPXVFZSA-N

Compound name

(1S)-N-methyl-1-[2-[4-[4-(trifluoromethyl)phenyl]piperazin-1-yl]ethyl]-3,4-dihydro-1H-isochromene-6-carboxamide

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]+	448.22063	211.0
[M+Na]+	470.20257	214.1
[M-H]-	446.20607	213.4
[M+NH4]+	465.24717	215.6
[M+K]+	486.17651	208.4
[M+H-H2O]+	430.21061	196.3
[M+HCOO]-	492.21155	217.6
[M+CH3COO]-	506.22720	233.7
[M+Na-2H]-	468.18802	210.1
[M]+	447.21280	202.4
[M]-	447.21390	202.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.22063

211.0

[M+Na]+

470.20257

214.1

[M-H]-

446.20607

213.4

[M+NH4]+

465.24717

215.6

[M+K]+

486.17651

208.4

[M+H-H2O]+

430.21061

196.3

[M+HCOO]-

492.21155

217.6

[M+CH3COO]-

506.22720

233.7

[M+Na-2H]-

468.18802

210.1

[M]+

447.21280

202.4

[M]-

447.21390

202.4

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

7kkr9u1r1y

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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