PubChemLite - Chembl505443 (C36H40F2N4O2)

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)O)C7=CC(=CC=C7)F

InChI

InChI=1S/C36H40F2N4O2/c1-24-39-32-7-2-3-8-33(32)42(24)31-22-29-13-14-30(23-31)41(29)20-17-36(26-5-4-6-28(38)21-26)15-18-40(19-16-36)34(35(43)44)25-9-11-27(37)12-10-25/h2-12,21,29-31,34H,13-20,22-23H2,1H3,(H,43,44)/t29-,30+,31?,34?

InChIKey

HTVPBKMQDVVVRD-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]acetic acid

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]+	599.31923	245.5
[M+Na]+	621.30117	248.0
[M-H]-	597.30467	251.1
[M+NH4]+	616.34577	248.3
[M+K]+	637.27511	238.3
[M+H-H2O]+	581.30921	229.1
[M+HCOO]-	643.31015	247.2
[M+CH3COO]-	657.32580	247.1
[M+Na-2H]-	619.28662	234.9
[M]+	598.31140	238.5
[M]-	598.31250	238.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.31923

245.5

[M+Na]+

621.30117

248.0

[M-H]-

597.30467

251.1

[M+NH4]+

616.34577

248.3

[M+K]+

637.27511

238.3

[M+H-H2O]+

581.30921

229.1

[M+HCOO]-

643.31015

247.2

[M+CH3COO]-

657.32580

247.1

[M+Na-2H]-

619.28662

234.9

[M]+

598.31140

238.5

[M]-

598.31250

238.5

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

Chembl505443

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe