PubChemLite - Pf-06459988 (C19H22ClN7O3)

Structural Information

Molecular Formula

SMILES

CN1C=C(C=N1)NC2=NC3=C(C(=CN3)Cl)C(=N2)OC[C@H]4CN(C[C@@H]4OC)C(=O)C=C

InChI

InChI=1S/C19H22ClN7O3/c1-4-15(28)27-7-11(14(9-27)29-3)10-30-18-16-13(20)6-21-17(16)24-19(25-18)23-12-5-22-26(2)8-12/h4-6,8,11,14H,1,7,9-10H2,2-3H3,(H2,21,23,24,25)/t11-,14+/m1/s1

InChIKey

ODMXWZROLKITMS-RISCZKNCSA-N

Compound name

1-[(3R,4R)-3-[[5-chloro-2-[(1-methylpyrazol-4-yl)amino]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]oxymethyl]-4-methoxypyrrolidin-1-yl]prop-2-en-1-one

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]+	432.15456	197.5
[M+Na]+	454.13650	208.4
[M+NH4]+	449.18110	200.9
[M+K]+	470.11044	209.4
[M-H]-	430.14000	198.0
[M+Na-2H]-	452.12195	200.7
[M]+	431.14673	198.9
[M]-	431.14783	198.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

432.15456

197.5

[M+Na]+

454.13650

208.4

[M+NH4]+

449.18110

200.9

[M+K]+

470.11044

209.4

[M-H]-

430.14000

198.0

[M+Na-2H]-

452.12195

200.7

[M]+

431.14673

198.9

[M]-

431.14783

198.9

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

Pf-06459988

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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