PubChemLite - (+/-)-2-amino-3,4-dihydro-7-[(1-.alpha.,2-.alpha.,3-.alpha.,4-.alpha.)-2,3-dihydroxy-4-(hydroxymethyl)-1-cyclopetyl]-7h-pyrrolo[2,3-d]pyrimidin-4-one (C12H16N4O4)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H]([C@H]([C@@H]1N2C=CC3=C2N=C(NC3=O)N)O)O)CO

InChI

InChI=1S/C12H16N4O4/c13-12-14-10-6(11(20)15-12)1-2-16(10)7-3-5(4-17)8(18)9(7)19/h1-2,5,7-9,17-19H,3-4H2,(H3,13,14,15,20)/t5-,7-,8-,9+/m1/s1

InChIKey

RCUGURHIBRRZRJ-YYNOVJQHSA-N

Compound name

2-amino-7-[(1R,2S,3R,4R)-2,3-dihydroxy-4-(hydroxymethyl)cyclopentyl]-3H-pyrrolo[2,3-d]pyrimidin-4-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]+	281.12444	161.2
[M+Na]+	303.10638	171.1
[M-H]-	279.10988	161.4
[M+NH4]+	298.15098	175.2
[M+K]+	319.08032	165.7
[M+H-H2O]+	263.11442	154.6
[M+HCOO]-	325.11536	177.5
[M+CH3COO]-	339.13101	171.6
[M+Na-2H]-	301.09183	160.8
[M]+	280.11661	158.8
[M]-	280.11771	158.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

281.12444

161.2

[M+Na]+

303.10638

171.1

[M-H]-

279.10988

161.4

[M+NH4]+

298.15098

175.2

[M+K]+

319.08032

165.7

[M+H-H2O]+

263.11442

154.6

[M+HCOO]-

325.11536

177.5

[M+CH3COO]-

339.13101

171.6

[M+Na-2H]-

301.09183

160.8

[M]+

280.11661

158.8

[M]-

280.11771

158.8

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

(+/-)-2-amino-3,4-dihydro-7-[(1-.alpha.,2-.alpha.,3-.alpha.,4-.alpha.)-2,3-dihydroxy-4-(hydroxymethyl)-1-cyclopetyl]-7h-pyrrolo[2,3-d]pyrimidin-4-one

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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