PubChemLite - 2734204-42-1 (C25H31N7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)NC(=O)CN(C)C1=NC(=NC2=C1CCC2)C3=NC=CC(=C3)OCCOC4=NN=CC=C4

InChI

InChI=1S/C25H31N7O3/c1-25(2,3)30-21(33)16-32(4)24-18-7-5-8-19(18)28-23(29-24)20-15-17(10-12-26-20)34-13-14-35-22-9-6-11-27-31-22/h6,9-12,15H,5,7-8,13-14,16H2,1-4H3,(H,30,33)

InChIKey

PBUGFCASCTULFX-UHFFFAOYSA-N

Compound name

N-tert-butyl-2-[methyl-[2-[4-(2-pyridazin-3-yloxyethoxy)pyridin-2-yl]-6,7-dihydro-5H-cyclopenta[d]pyrimidin-4-yl]amino]acetamide

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]+	478.25612	215.7
[M+Na]+	500.23806	219.3
[M-H]-	476.24156	220.8
[M+NH4]+	495.28266	218.5
[M+K]+	516.21200	215.0
[M+H-H2O]+	460.24610	202.3
[M+HCOO]-	522.24704	230.3
[M+CH3COO]-	536.26269	243.7
[M+Na-2H]-	498.22351	219.0
[M]+	477.24829	219.3
[M]-	477.24939	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25612

215.7

[M+Na]+

500.23806

219.3

[M-H]-

476.24156

220.8

[M+NH4]+

495.28266

218.5

[M+K]+

516.21200

215.0

[M+H-H2O]+

460.24610

202.3

[M+HCOO]-

522.24704

230.3

[M+CH3COO]-

536.26269

243.7

[M+Na-2H]-

498.22351

219.0

[M]+

477.24829

219.3

[M]-

477.24939

219.3

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

2734204-42-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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