PubChemLite - 1374639-78-7 (C28H38N8O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)OC(=O)N1CCN(CC1)C2=CN=C(C=C2)NC3=NC=C4C=C(N(C4=N3)C5CCCC5)C(=O)N(C)C

InChI

InChI=1S/C28H38N8O3/c1-28(2,3)39-27(38)35-14-12-34(13-15-35)21-10-11-23(29-18-21)31-26-30-17-19-16-22(25(37)33(4)5)36(24(19)32-26)20-8-6-7-9-20/h10-11,16-18,20H,6-9,12-15H2,1-5H3,(H,29,30,31,32)

InChIKey

ZCVCEBXWRPIXKX-UHFFFAOYSA-N

Compound name

tert-butyl 4-[6-[[7-cyclopentyl-6-(dimethylcarbamoyl)pyrrolo[2,3-d]pyrimidin-2-yl]amino]pyridin-3-yl]piperazine-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]+	535.31398	227.2
[M+Na]+	557.29592	229.2
[M-H]-	533.29942	234.8
[M+NH4]+	552.34052	228.2
[M+K]+	573.26986	225.1
[M+H-H2O]+	517.30396	214.4
[M+HCOO]-	579.30490	236.7
[M+CH3COO]-	593.32055	253.5
[M+Na-2H]-	555.28137	223.4
[M]+	534.30615	226.3
[M]-	534.30725	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.31398

227.2

[M+Na]+

557.29592

229.2

[M-H]-

533.29942

234.8

[M+NH4]+

552.34052

228.2

[M+K]+

573.26986

225.1

[M+H-H2O]+

517.30396

214.4

[M+HCOO]-

579.30490

236.7

[M+CH3COO]-

593.32055

253.5

[M+Na-2H]-

555.28137

223.4

[M]+

534.30615

226.3

[M]-

534.30725

226.3

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

1374639-78-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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