PubChemLite - Chembl93625 (C30H31F3N2O)

Structural Information

Molecular Formula

SMILES

C1CN(CCC1C2=CC=CC=C2)C[C@H]3CN(C[C@@H]3C4=CC=CC=C4)C(=O)C5=CC=CC=C5C(F)(F)F

InChI

InChI=1S/C30H31F3N2O/c31-30(32,33)28-14-8-7-13-26(28)29(36)35-20-25(27(21-35)24-11-5-2-6-12-24)19-34-17-15-23(16-18-34)22-9-3-1-4-10-22/h1-14,23,25,27H,15-21H2/t25-,27+/m0/s1

InChIKey

VVGUUHULZSGJMJ-AHKZPQOWSA-N

Compound name

[(3S,4S)-3-phenyl-4-[(4-phenylpiperidin-1-yl)methyl]pyrrolidin-1-yl]-[2-(trifluoromethyl)phenyl]methanone

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]+	493.24614	222.4
[M+Na]+	515.22808	224.5
[M-H]-	491.23158	229.3
[M+NH4]+	510.27268	226.6
[M+K]+	531.20202	215.6
[M+H-H2O]+	475.23612	206.4
[M+HCOO]-	537.23706	230.1
[M+CH3COO]-	551.25271	226.5
[M+Na-2H]-	513.21353	215.5
[M]+	492.23831	211.3
[M]-	492.23941	211.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

493.24614

222.4

[M+Na]+

515.22808

224.5

[M-H]-

491.23158

229.3

[M+NH4]+

510.27268

226.6

[M+K]+

531.20202

215.6

[M+H-H2O]+

475.23612

206.4

[M+HCOO]-

537.23706

230.1

[M+CH3COO]-

551.25271

226.5

[M+Na-2H]-

513.21353

215.5

[M]+

492.23831

211.3

[M]-

492.23941

211.3

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

Chembl93625

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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