PubChemLite - Tak-075 (C29H38N4O)

Structural Information

Molecular Formula

SMILES

CCC1=CC=C(C=C1)C(CC)(CC)NC(=O)C2=C3N[C@H](CC(N3N=C2C)(C)C)C4=CC=CC=C4

InChI

InChI=1S/C29H38N4O/c1-7-21-15-17-23(18-16-21)29(8-2,9-3)31-27(34)25-20(4)32-33-26(25)30-24(19-28(33,5)6)22-13-11-10-12-14-22/h10-18,24,30H,7-9,19H2,1-6H3,(H,31,34)/t24-/m1/s1

InChIKey

UEEHORXWFOHMHK-XMMPIXPASA-N

Compound name

(5R)-N-[3-(4-ethylphenyl)pentan-3-yl]-2,7,7-trimethyl-5-phenyl-5,6-dihydro-4H-pyrazolo[1,5-a]pyrimidine-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]+	459.31185	218.0
[M+Na]+	481.29379	230.2
[M+NH4]+	476.33839	225.1
[M+K]+	497.26773	222.3
[M-H]-	457.29729	222.3
[M+Na-2H]-	479.27924	225.0
[M]+	458.30402	221.1
[M]-	458.30512	221.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31185

218.0

[M+Na]+

481.29379

230.2

[M+NH4]+

476.33839

225.1

[M+K]+

497.26773

222.3

[M-H]-

457.29729

222.3

[M+Na-2H]-

479.27924

225.0

[M]+

458.30402

221.1

[M]-

458.30512

221.1

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

Tak-075

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe