PubChemLite - Carbocyclic arabinosyladenine (C10H11N5O4)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N3[C@H]4[C@H]([C@@H]([C@H](O4)CO)O)OC3=N2)N

InChI

InChI=1S/C10H11N5O4/c11-7-4-8(13-2-12-7)15-9-6(19-10(15)14-4)5(17)3(1-16)18-9/h2-3,5-6,9,16-17H,1H2,(H2,11,12,13)/t3-,5-,6+,9-/m1/s1

InChIKey

MQMVTEZRMYGLFD-FJFJXFQQSA-N

Compound name

(11S,12R,13R,15R)-6-amino-13-(hydroxymethyl)-10,14-dioxa-1,3,5,8-tetrazatetracyclo[7.6.0.02,7.011,15]pentadeca-2,4,6,8-tetraen-12-ol

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]+	266.08840	154.0
[M+Na]+	288.07034	165.9
[M-H]-	264.07384	155.8
[M+NH4]+	283.11494	169.7
[M+K]+	304.04428	164.4
[M+H-H2O]+	248.07838	148.7
[M+HCOO]-	310.07932	169.5
[M+CH3COO]-	324.09497	166.1
[M+Na-2H]-	286.05579	156.6
[M]+	265.08057	157.8
[M]-	265.08167	157.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

266.08840

154.0

[M+Na]+

288.07034

165.9

[M-H]-

264.07384

155.8

[M+NH4]+

283.11494

169.7

[M+K]+

304.04428

164.4

[M+H-H2O]+

248.07838

148.7

[M+HCOO]-

310.07932

169.5

[M+CH3COO]-

324.09497

166.1

[M+Na-2H]-

286.05579

156.6

[M]+

265.08057

157.8

[M]-

265.08167

157.8

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

Carbocyclic arabinosyladenine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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