PubChemLite - 2411178-94-2 (C25H27N7O2)

Structural Information

Molecular Formula

SMILES

C1C[C@H](CN(C1)C(=O)CCN)N2C3=NC=NC(=C3C(=N2)C4=CC=C(C=C4)OC5=CC=CC=C5)N

InChI

InChI=1S/C25H27N7O2/c26-13-12-21(33)31-14-4-5-18(15-31)32-25-22(24(27)28-16-29-25)23(30-32)17-8-10-20(11-9-17)34-19-6-2-1-3-7-19/h1-3,6-11,16,18H,4-5,12-15,26H2,(H2,27,28,29)/t18-/m1/s1

InChIKey

LVMDEUIZJJQZHW-GOSISDBHSA-N

Compound name

3-amino-1-[(3R)-3-[4-amino-3-(4-phenoxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]piperidin-1-yl]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]+	458.22991	209.1
[M+Na]+	480.21185	214.7
[M-H]-	456.21535	215.5
[M+NH4]+	475.25645	211.6
[M+K]+	496.18579	206.5
[M+H-H2O]+	440.21989	195.1
[M+HCOO]-	502.22083	223.2
[M+CH3COO]-	516.23648	214.9
[M+Na-2H]-	478.19730	209.7
[M]+	457.22208	206.0
[M]-	457.22318	206.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

458.22991

209.1

[M+Na]+

480.21185

214.7

[M-H]-

456.21535

215.5

[M+NH4]+

475.25645

211.6

[M+K]+

496.18579

206.5

[M+H-H2O]+

440.21989

195.1

[M+HCOO]-

502.22083

223.2

[M+CH3COO]-

516.23648

214.9

[M+Na-2H]-

478.19730

209.7

[M]+

457.22208

206.0

[M]-

457.22318

206.0

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

2411178-94-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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