PubChemLite - Ipatasertib (C24H32ClN5O2)

Structural Information

Molecular Formula

SMILES

C[C@@H]1C[C@H](C2=C1C(=NC=N2)N3CCN(CC3)C(=O)[C@H](CNC(C)C)C4=CC=C(C=C4)Cl)O

InChI

InChI=1S/C24H32ClN5O2/c1-15(2)26-13-19(17-4-6-18(25)7-5-17)24(32)30-10-8-29(9-11-30)23-21-16(3)12-20(31)22(21)27-14-28-23/h4-7,14-16,19-20,26,31H,8-13H2,1-3H3/t16-,19-,20-/m1/s1

InChIKey

GRZXWCHAXNAUHY-NSISKUIASA-N

Compound name

(2S)-2-(4-chlorophenyl)-1-[4-[(5R,7R)-7-hydroxy-5-methyl-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]piperazin-1-yl]-3-(propan-2-ylamino)propan-1-one

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]+	458.23174	211.8
[M+Na]+	480.21368	215.3
[M-H]-	456.21718	214.7
[M+NH4]+	475.25828	217.1
[M+K]+	496.18762	208.5
[M+H-H2O]+	440.22172	200.4
[M+HCOO]-	502.22266	215.9
[M+CH3COO]-	516.23831	216.7
[M+Na-2H]-	478.19913	206.4
[M]+	457.22391	209.7
[M]-	457.22501	209.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.23174

211.8

[M+Na]+

480.21368

215.3

[M-H]-

456.21718

214.7

[M+NH4]+

475.25828

217.1

[M+K]+

496.18762

208.5

[M+H-H2O]+

440.22172

200.4

[M+HCOO]-

502.22266

215.9

[M+CH3COO]-

516.23831

216.7

[M+Na-2H]-

478.19913

206.4

[M]+

457.22391

209.7

[M]-

457.22501

209.7

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

Ipatasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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