1-[9-(3,4-dihydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-9h-purin-6-yl]-3-ethyl-urea (C14H20N6O5)

Structural Information

Molecular Formula

SMILES

CCNC(=O)NC1=C2C(=NC=N1)N(C=N2)[C@H]3[C@]([C@@H]([C@H](O3)CO)O)(C)O

InChI

InChI=1S/C14H20N6O5/c1-3-15-13(23)19-10-8-11(17-5-16-10)20(6-18-8)12-14(2,24)9(22)7(4-21)25-12/h5-7,9,12,21-22,24H,3-4H2,1-2H3,(H2,15,16,17,19,23)/t7-,9-,12-,14-/m1/s1

InChIKey

OTSAJYKHBISLHZ-AMJCQUEASA-N

Compound name

1-[9-[(2R,3R,4R,5R)-3,4-dihydroxy-5-(hydroxymethyl)-3-methyloxolan-2-yl]purin-6-yl]-3-ethylurea

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]+	353.156776	177.3
[M+Na]+	375.138718	185.5
[M-H]-	351.142224	178.5
[M+NH4]+	370.183323	188.0
[M+K]+	391.112658	183.2
[M+H-H2O]+	335.146760	169.7
[M+HCOO]-	397.147701	193.1
[M+CH3COO]-	411.163351	210.4
[M+Na-2H]-	373.124166	179.8
[M]+	352.14895142	179.4
[M]-	352.15004858	179.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

353.156776

177.3

[M+Na]+

375.138718

185.5

[M-H]-

351.142224

178.5

[M+NH4]+

370.183323

188.0

[M+K]+

391.112658

183.2

[M+H-H2O]+

335.146760

169.7

[M+HCOO]-

397.147701

193.1

[M+CH3COO]-

411.163351

210.4

[M+Na-2H]-

373.124166

179.8

[M]+

352.14895142

179.4

[M]-

352.15004858

179.4

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

1-[9-(3,4-dihydroxy-5-hydroxymethyl-3-methyl-tetrahydro-furan-2-yl)-9h-purin-6-yl]-3-ethyl-urea

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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