PubChemLite - 2054950-50-2 (C19H28N6O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCC[C@H](C1)N2C3=C(C(=NC=C3)N=CN(C)C)NC2=O

InChI

InChI=1S/C19H28N6O3/c1-19(2,3)28-18(27)24-10-6-7-13(11-24)25-14-8-9-20-16(21-12-23(4)5)15(14)22-17(25)26/h8-9,12-13H,6-7,10-11H2,1-5H3,(H,22,26)/t13-/m1/s1

InChIKey

QPZCVKDYJQPVQR-CYBMUJFWSA-N

Compound name

tert-butyl (3R)-3-[4-(dimethylaminomethylideneamino)-2-oxo-3H-imidazo[4,5-c]pyridin-1-yl]piperidine-1-carboxylate

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]+	389.22958	195.3
[M+Na]+	411.21152	201.6
[M-H]-	387.21502	199.3
[M+NH4]+	406.25612	204.5
[M+K]+	427.18546	198.3
[M+H-H2O]+	371.21956	185.1
[M+HCOO]-	433.22050	211.3
[M+CH3COO]-	447.23615	226.9
[M+Na-2H]-	409.19697	197.1
[M]+	388.22175	197.0
[M]-	388.22285	197.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

389.22958

195.3

[M+Na]+

411.21152

201.6

[M-H]-

387.21502

199.3

[M+NH4]+

406.25612

204.5

[M+K]+

427.18546

198.3

[M+H-H2O]+

371.21956

185.1

[M+HCOO]-

433.22050

211.3

[M+CH3COO]-

447.23615

226.9

[M+Na-2H]-

409.19697

197.1

[M]+

388.22175

197.0

[M]-

388.22285

197.0

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

2054950-50-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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