PubChemLite - Tak-637 (C30H25F6N3O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1CCN2C(=C(C3=C(C2=O)N=CC=C3)C4=CC=C(C=C4)C)C(=O)N(C1)CC5=CC(=CC(=C5)C(F)(F)F)C(F)(F)F

InChI

InChI=1S/C30H25F6N3O2/c1-17-5-7-20(8-6-17)24-23-4-3-10-37-25(23)27(40)39-11-9-18(2)15-38(28(41)26(24)39)16-19-12-21(29(31,32)33)14-22(13-19)30(34,35)36/h3-8,10,12-14,18H,9,11,15-16H2,1-2H3/t18-/m1/s1

InChIKey

LDXQLWNPGRANTO-GOSISDBHSA-N

Compound name

(9R)-7-[[3,5-bis(trifluoromethyl)phenyl]methyl]-9-methyl-5-(4-methylphenyl)-8,9,10,11-tetrahydro-[1,4]diazocino[2,1-g][1,7]naphthyridine-6,13-dione

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]+	574.19238	199.0
[M+Na]+	596.17432	201.1
[M+NH4]+	591.21892	199.0
[M+K]+	612.14826	198.6
[M-H]-	572.17782	197.8
[M+Na-2H]-	594.15977	198.3
[M]+	573.18455	198.8
[M]-	573.18565	198.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.19238

199.0

[M+Na]+

596.17432

201.1

[M+NH4]+

591.21892

199.0

[M+K]+

612.14826

198.6

[M-H]-

572.17782

197.8

[M+Na-2H]-

594.15977

198.3

[M]+

573.18455

198.8

[M]-

573.18565

198.8

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

Tak-637

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe