PubChemLite - [(2r,3r,4s,5s)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-1h-pyrrolo[3,2-d]pyrimidin-7-yl)-2-pyrrolidinyl]methyl dihydrogen phosphate (C11H15N4O7P)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N1)C(=O)NC=N2)[C@H]3[C@@H]([C@@H]([C@H](N3)COP(=O)(O)O)O)O

InChI

InChI=1S/C11H15N4O7P/c16-9-5(2-22-23(19,20)21)15-7(10(9)17)4-1-12-8-6(4)13-3-14-11(8)18/h1,3,5,7,9-10,12,15-17H,2H2,(H,13,14,18)(H2,19,20,21)/t5-,7+,9-,10+/m1/s1

InChIKey

VJTAXXUIRYOXBT-KUBHLMPHSA-N

Compound name

[(2R,3R,4S,5S)-3,4-dihydroxy-5-(4-oxo-3,5-dihydropyrrolo[3,2-d]pyrimidin-7-yl)pyrrolidin-2-yl]methyl dihydrogen phosphate

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]+	347.07512	175.1
[M+Na]+	369.05706	181.6
[M-H]-	345.06056	169.2
[M+NH4]+	364.10166	182.9
[M+K]+	385.03100	177.6
[M+H-H2O]+	329.06510	166.4
[M+HCOO]-	391.06604	188.8
[M+CH3COO]-	405.08169	195.1
[M+Na-2H]-	367.04251	172.9
[M]+	346.06729	171.6
[M]-	346.06839	171.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

347.07512

175.1

[M+Na]+

369.05706

181.6

[M-H]-

345.06056

169.2

[M+NH4]+

364.10166

182.9

[M+K]+

385.03100

177.6

[M+H-H2O]+

329.06510

166.4

[M+HCOO]-

391.06604

188.8

[M+CH3COO]-

405.08169

195.1

[M+Na-2H]-

367.04251

172.9

[M]+

346.06729

171.6

[M]-

346.06839

171.6

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

[(2r,3r,4s,5s)-3,4-dihydroxy-5-(4-oxo-4,5-dihydro-1h-pyrrolo[3,2-d]pyrimidin-7-yl)-2-pyrrolidinyl]methyl dihydrogen phosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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