PubChemLite - Chembl478996 (C36H41F2N5O)

Structural Information

Molecular Formula

SMILES

CC1=NC2=CC=CC=C2N1C3C[C@H]4CC[C@@H](C3)N4CCC5(CCN(CC5)C(C6=CC=C(C=C6)F)C(=O)N)C7=CC(=CC=C7)F

InChI

InChI=1S/C36H41F2N5O/c1-24-40-32-7-2-3-8-33(32)43(24)31-22-29-13-14-30(23-31)42(29)20-17-36(26-5-4-6-28(38)21-26)15-18-41(19-16-36)34(35(39)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H2,39,44)/t29-,30+,31?,34?

InChIKey

KVGVPXHSSHDBTN-RNUQGJNHSA-N

Compound name

2-(4-fluorophenyl)-2-[4-(3-fluorophenyl)-4-[2-[(1R,5S)-3-(2-methylbenzimidazol-1-yl)-8-azabicyclo[3.2.1]octan-8-yl]ethyl]piperidin-1-yl]acetamide

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]+	598.33522	244.4
[M+Na]+	620.31716	246.9
[M-H]-	596.32066	250.8
[M+NH4]+	615.36176	247.6
[M+K]+	636.29110	237.0
[M+H-H2O]+	580.32520	227.8
[M+HCOO]-	642.32614	248.1
[M+CH3COO]-	656.34179	246.3
[M+Na-2H]-	618.30261	234.4
[M]+	597.32739	236.7
[M]-	597.32849	236.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

598.33522

244.4

[M+Na]+

620.31716

246.9

[M-H]-

596.32066

250.8

[M+NH4]+

615.36176

247.6

[M+K]+

636.29110

237.0

[M+H-H2O]+

580.32520

227.8

[M+HCOO]-

642.32614

248.1

[M+CH3COO]-

656.34179

246.3

[M+Na-2H]-

618.30261

234.4

[M]+

597.32739

236.7

[M]-

597.32849

236.7

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

Chembl478996

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe