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	219.7
[M+Na]+	481.29379	224.6
[M-H]-	457.29729	224.5
[M+NH4]+	476.33839	228.0
[M+K]+	497.26773	216.9
[M+H-H2O]+	441.30183	208.7
[M+HCOO]-	503.30277	231.0
[M+CH3COO]-	517.31842	238.3
[M+Na-2H]-	479.27924	218.2
[M]+	458.30402	218.7
[M]-	458.30512	218.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

459.31185

219.7

[M+Na]+

481.29379

224.6

[M-H]-

457.29729

224.5

[M+NH4]+

476.33839

228.0

[M+K]+

497.26773

216.9

[M+H-H2O]+

441.30183

208.7

[M+HCOO]-

503.30277

231.0

[M+CH3COO]-

517.31842

238.3

[M+Na-2H]-

479.27924

218.2

[M]+

458.30402

218.7

[M]-

458.30512

218.7

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

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