PubChemLite - 2346620-55-9 (C16H23N3O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=NC3=O)NO)OC(O2)(C)C

InChI

InChI=1S/C16H23N3O7/c1-8(2)14(20)23-7-9-11-12(26-16(3,4)25-11)13(24-9)19-6-5-10(18-22)17-15(19)21/h5-6,8-9,11-13,22H,7H2,1-4H3,(H,17,18,21)/t9-,11-,12-,13-/m1/s1

InChIKey

MNKXNZQOZRWRKB-OJAKKHQRSA-N

Compound name

[(3aR,4R,6R,6aR)-4-[4-(hydroxyamino)-2-oxopyrimidin-1-yl]-2,2-dimethyl-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3]dioxol-6-yl]methyl 2-methylpropanoate

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]+	370.16088	182.9
[M+Na]+	392.14282	189.9
[M-H]-	368.14632	189.1
[M+NH4]+	387.18742	194.1
[M+K]+	408.11676	191.8
[M+H-H2O]+	352.15086	177.4
[M+HCOO]-	414.15180	197.0
[M+CH3COO]-	428.16745	216.5
[M+Na-2H]-	390.12827	183.1
[M]+	369.15305	188.9
[M]-	369.15415	188.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

370.16088

182.9

[M+Na]+

392.14282

189.9

[M-H]-

368.14632

189.1

[M+NH4]+

387.18742

194.1

[M+K]+

408.11676

191.8

[M+H-H2O]+

352.15086

177.4

[M+HCOO]-

414.15180

197.0

[M+CH3COO]-

428.16745

216.5

[M+Na-2H]-

390.12827

183.1

[M]+

369.15305

188.9

[M]-

369.15415

188.9

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

2346620-55-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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