PubChemLite - Chembl570922 (C30H37N7O)

Structural Information

Molecular Formula

SMILES

CCCCOC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CCCC6

InChI

InChI=1S/C30H37N7O/c1-2-3-20-38-24-14-12-21(13-15-24)28-27(25-16-18-31-29(35-25)33-22-8-4-5-9-22)26-17-19-32-30(37(26)36-28)34-23-10-6-7-11-23/h12-19,22-23H,2-11,20H2,1H3,(H,32,34)(H,31,33,35)

InChIKey

GISXRGJRBJJXLA-UHFFFAOYSA-N

Compound name

2-(4-butoxyphenyl)-N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]pyrazolo[1,5-c]pyrimidin-7-amine

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]+	512.31325	214.4
[M+Na]+	534.29519	217.4
[M-H]-	510.29869	225.1
[M+NH4]+	529.33979	218.7
[M+K]+	550.26913	209.8
[M+H-H2O]+	494.30323	200.7
[M+HCOO]-	556.30417	230.5
[M+CH3COO]-	570.31982	220.2
[M+Na-2H]-	532.28064	210.2
[M]+	511.30542	213.1
[M]-	511.30652	213.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.31325

214.4

[M+Na]+

534.29519

217.4

[M-H]-

510.29869

225.1

[M+NH4]+

529.33979

218.7

[M+K]+

550.26913

209.8

[M+H-H2O]+

494.30323

200.7

[M+HCOO]-

556.30417

230.5

[M+CH3COO]-

570.31982

220.2

[M+Na-2H]-

532.28064

210.2

[M]+

511.30542

213.1

[M]-

511.30652

213.1

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

Chembl570922

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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