PubChemLite - 7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(3-morpholinopropylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile (C19H26N6O5)

Structural Information

Molecular Formula

SMILES

C1COCCN1CCCNC2=C3C(=CN(C3=NC=N2)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)C#N

InChI

InChI=1S/C19H26N6O5/c20-8-12-9-25(19-16(28)15(27)13(10-26)30-19)18-14(12)17(22-11-23-18)21-2-1-3-24-4-6-29-7-5-24/h9,11,13,15-16,19,26-28H,1-7,10H2,(H,21,22,23)/t13-,15-,16-,19-/m1/s1

InChIKey

MQZUQMWJMGVMDV-NVQRDWNXSA-N

Compound name

7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]-4-(3-morpholin-4-ylpropylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

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]+	419.20375	188.3
[M+Na]+	441.18569	195.0
[M-H]-	417.18919	188.5
[M+NH4]+	436.23029	191.3
[M+K]+	457.15963	190.2
[M+H-H2O]+	401.19373	171.5
[M+HCOO]-	463.19467	195.0
[M+CH3COO]-	477.21032	193.4
[M+Na-2H]-	439.17114	186.0
[M]+	418.19592	182.3
[M]-	418.19702	182.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

419.20375

188.3

[M+Na]+

441.18569

195.0

[M-H]-

417.18919

188.5

[M+NH4]+

436.23029

191.3

[M+K]+

457.15963

190.2

[M+H-H2O]+

401.19373

171.5

[M+HCOO]-

463.19467

195.0

[M+CH3COO]-

477.21032

193.4

[M+Na-2H]-

439.17114

186.0

[M]+

418.19592

182.3

[M]-

418.19702

182.3

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

7-[(2r,3r,4s,5r)-3,4-dihydroxy-5-(hydroxymethyl)tetrahydrofuran-2-yl]-4-(3-morpholinopropylamino)pyrrolo[2,3-d]pyrimidine-5-carbonitrile

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe