PubChemLite - 2346620-53-7 (C16H22N2O7)

Structural Information

Molecular Formula

SMILES

CC(C)C(=O)OC[C@@H]1[C@@H]2[C@H]([C@@H](O1)N3C=CC(=O)NC3=O)OC(O2)(C)C

InChI

InChI=1S/C16H22N2O7/c1-8(2)14(20)22-7-9-11-12(25-16(3,4)24-11)13(23-9)18-6-5-10(19)17-15(18)21/h5-6,8-9,11-13H,7H2,1-4H3,(H,17,19,21)/t9-,11-,12-,13-/m1/s1

InChIKey

ORYLGPPOEFBRMM-OJAKKHQRSA-N

Compound name

[(3aR,4R,6R,6aR)-4-(2,4-dioxopyrimidin-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]+	355.14998	177.4
[M+Na]+	377.13192	185.9
[M-H]-	353.13542	183.8
[M+NH4]+	372.17652	189.7
[M+K]+	393.10586	187.1
[M+H-H2O]+	337.13996	172.6
[M+HCOO]-	399.14090	190.8
[M+CH3COO]-	413.15655	210.6
[M+Na-2H]-	375.11737	177.0
[M]+	354.14215	183.5
[M]-	354.14325	183.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

355.14998

177.4

[M+Na]+

377.13192

185.9

[M-H]-

353.13542

183.8

[M+NH4]+

372.17652

189.7

[M+K]+

393.10586

187.1

[M+H-H2O]+

337.13996

172.6

[M+HCOO]-

399.14090

190.8

[M+CH3COO]-

413.15655

210.6

[M+Na-2H]-

375.11737

177.0

[M]+

354.14215

183.5

[M]-

354.14325

183.5

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

2346620-53-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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