PubChemLite - Chembl577522 (C30H37N7O)

Structural Information

Molecular Formula

SMILES

CC(C)COC1=CC=C(C=C1)C2=NN3C(=C2C4=NC(=NC=C4)NC5CCCC5)C=CN=C3NC6CCCC6

InChI

InChI=1S/C30H37N7O/c1-20(2)19-38-24-13-11-21(12-14-24)28-27(25-15-17-31-29(35-25)33-22-7-3-4-8-22)26-16-18-32-30(37(26)36-28)34-23-9-5-6-10-23/h11-18,20,22-23H,3-10,19H2,1-2H3,(H,32,34)(H,31,33,35)

InChIKey

OTYSVNSCWALPBN-UHFFFAOYSA-N

Compound name

N-cyclopentyl-3-[2-(cyclopentylamino)pyrimidin-4-yl]-2-[4-(2-methylpropoxy)phenyl]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	215.0
[M+Na]+	534.29519	217.6
[M-H]-	510.29869	225.9
[M+NH4]+	529.33979	219.2
[M+K]+	550.26913	210.6
[M+H-H2O]+	494.30323	201.6
[M+HCOO]-	556.30417	230.1
[M+CH3COO]-	570.31982	220.6
[M+Na-2H]-	532.28064	209.9
[M]+	511.30542	213.2
[M]-	511.30652	213.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

512.31325

215.0

[M+Na]+

534.29519

217.6

[M-H]-

510.29869

225.9

[M+NH4]+

529.33979

219.2

[M+K]+

550.26913

210.6

[M+H-H2O]+

494.30323

201.6

[M+HCOO]-

556.30417

230.1

[M+CH3COO]-

570.31982

220.6

[M+Na-2H]-

532.28064

209.9

[M]+

511.30542

213.2

[M]-

511.30652

213.2

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

Chembl577522

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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