PubChemLite - Fhnd5071 (C30H33N9O)

Structural Information

Molecular Formula

SMILES

[2H]C([2H])([2H])N1CCN(CC1)C2=CN3C(=C(C=N3)C#N)C(=C2)C4=CN=C(C=C4)N5CC6CC(C5)N6CC7=CN=C(C=C7)OC

InChI

InChI=1S/C30H33N9O/c1-35-7-9-36(10-8-35)24-12-27(30-23(13-31)16-34-39(30)20-24)22-4-5-28(32-15-22)37-18-25-11-26(19-37)38(25)17-21-3-6-29(40-2)33-14-21/h3-6,12,14-16,20,25-26H,7-11,17-19H2,1-2H3/i1D3

InChIKey

BLMSWRQOCWCQDM-FIBGUPNXSA-N

Compound name

4-[6-[6-[(6-methoxypyridin-3-yl)methyl]-3,6-diazabicyclo[3.1.1]heptan-3-yl]pyridin-3-yl]-6-[4-(trideuteriomethyl)piperazin-1-yl]pyrazolo[1,5-a]pyridine-3-carbonitrile

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]+	539.30688	219.9
[M+Na]+	561.28882	224.0
[M-H]-	537.29232	215.9
[M+NH4]+	556.33342	213.4
[M+K]+	577.26276	215.1
[M+H-H2O]+	521.29686	192.8
[M+HCOO]-	583.29780	215.4
[M+CH3COO]-	597.31345	219.2
[M+Na-2H]-	559.27427	220.4
[M]+	538.29905	221.9
[M]-	538.30015	221.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

539.30688

219.9

[M+Na]+

561.28882

224.0

[M-H]-

537.29232

215.9

[M+NH4]+

556.33342

213.4

[M+K]+

577.26276

215.1

[M+H-H2O]+

521.29686

192.8

[M+HCOO]-

583.29780

215.4

[M+CH3COO]-

597.31345

219.2

[M+Na-2H]-

559.27427

220.4

[M]+

538.29905

221.9

[M]-

538.30015

221.9

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

Fhnd5071

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe