PubChemLite - 2-(4-methoxycarbonylpyrazol-1-yl)adenosine (C15H17N7O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CN(N=C1)C2=NC(=C3C(=N2)N(C=N3)[C@H]4[C@@H]([C@@H]([C@H](O4)CO)O)O)N

InChI

InChI=1S/C15H17N7O6/c1-27-14(26)6-2-18-22(3-6)15-19-11(16)8-12(20-15)21(5-17-8)13-10(25)9(24)7(4-23)28-13/h2-3,5,7,9-10,13,23-25H,4H2,1H3,(H2,16,19,20)/t7-,9-,10-,13-/m1/s1

InChIKey

ADMYVFYYALQDPK-QYVSTXNMSA-N

Compound name

methyl 1-[6-amino-9-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]purin-2-yl]pyrazole-4-carboxylate

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]+	392.13130	185.5
[M+Na]+	414.11324	194.9
[M-H]-	390.11674	188.9
[M+NH4]+	409.15784	191.6
[M+K]+	430.08718	192.4
[M+H-H2O]+	374.12128	177.5
[M+HCOO]-	436.12222	198.8
[M+CH3COO]-	450.13787	194.2
[M+Na-2H]-	412.09869	181.7
[M]+	391.12347	189.0
[M]-	391.12457	189.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

392.13130

185.5

[M+Na]+

414.11324

194.9

[M-H]-

390.11674

188.9

[M+NH4]+

409.15784

191.6

[M+K]+

430.08718

192.4

[M+H-H2O]+

374.12128

177.5

[M+HCOO]-

436.12222

198.8

[M+CH3COO]-

450.13787

194.2

[M+Na-2H]-

412.09869

181.7

[M]+

391.12347

189.0

[M]-

391.12457

189.0

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

2-(4-methoxycarbonylpyrazol-1-yl)adenosine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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