PubChemLite - Yap-tead-in-3 (C27H26ClF2N3O4)

Structural Information

Molecular Formula

SMILES

CNC(=O)C1=CN=C(C(=C1C2=C3C[C@@](OC3=CC(=C2Cl)F)([C@@H]4CCCN4)C5=CC=CC=C5)F)OCCO

InChI

InChI=1S/C27H26ClF2N3O4/c1-31-25(35)17-14-33-26(36-11-10-34)24(30)22(17)21-16-13-27(20-8-5-9-32-20,15-6-3-2-4-7-15)37-19(16)12-18(29)23(21)28/h2-4,6-7,12,14,20,32,34H,5,8-11,13H2,1H3,(H,31,35)/t20-,27-/m0/s1

InChIKey

HUVOYQMXUNTUAI-DCFHFQCYSA-N

Compound name

4-[(2S)-5-chloro-6-fluoro-2-phenyl-2-[(2S)-pyrrolidin-2-yl]-3H-1-benzofuran-4-yl]-5-fluoro-6-(2-hydroxyethoxy)-N-methylpyridine-3-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]+	530.16528	223.2
[M+Na]+	552.14722	230.4
[M-H]-	528.15072	230.4
[M+NH4]+	547.19182	230.3
[M+K]+	568.12116	223.3
[M+H-H2O]+	512.15526	212.2
[M+HCOO]-	574.15620	230.4
[M+CH3COO]-	588.17185	229.4
[M+Na-2H]-	550.13267	217.6
[M]+	529.15745	223.4
[M]-	529.15855	223.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

530.16528

223.2

[M+Na]+

552.14722

230.4

[M-H]-

528.15072

230.4

[M+NH4]+

547.19182

230.3

[M+K]+

568.12116

223.3

[M+H-H2O]+

512.15526

212.2

[M+HCOO]-

574.15620

230.4

[M+CH3COO]-

588.17185

229.4

[M+Na-2H]-

550.13267

217.6

[M]+

529.15745

223.4

[M]-

529.15855

223.4

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

Yap-tead-in-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe