PubChemLite - 2,4(1h,3h)-pyrimidinedione, 1-[3-azido-2,3,5-trideoxy-5-(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)-.beta.-d-erythro-pentofuranosyl]-5-methyl- (C18H16N6O5)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@@H]([C@H](O2)CN3C(=O)C4=CC=CC=C4C3=O)N=[N+]=[N-]

InChI

InChI=1S/C18H16N6O5/c1-9-7-23(18(28)20-15(9)25)14-6-12(21-22-19)13(29-14)8-24-16(26)10-4-2-3-5-11(10)17(24)27/h2-5,7,12-14H,6,8H2,1H3,(H,20,25,28)/t12-,13+,14+/m0/s1

InChIKey

RGMKGDJNRIMSJB-BFHYXJOUSA-N

Compound name

2-[[(2R,3S,5R)-3-azido-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]methyl]isoindole-1,3-dione

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]+	397.12551	191.8
[M+Na]+	419.10745	199.9
[M-H]-	395.11095	202.0
[M+NH4]+	414.15205	201.2
[M+K]+	435.08139	190.7
[M+H-H2O]+	379.11549	186.4
[M+HCOO]-	441.11643	214.3
[M+CH3COO]-	455.13208	221.8
[M+Na-2H]-	417.09290	195.1
[M]+	396.11768	190.6
[M]-	396.11878	190.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

397.12551

191.8

[M+Na]+

419.10745

199.9

[M-H]-

395.11095

202.0

[M+NH4]+

414.15205

201.2

[M+K]+

435.08139

190.7

[M+H-H2O]+

379.11549

186.4

[M+HCOO]-

441.11643

214.3

[M+CH3COO]-

455.13208

221.8

[M+Na-2H]-

417.09290

195.1

[M]+

396.11768

190.6

[M]-

396.11878

190.6

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

2,4(1h,3h)-pyrimidinedione, 1-[3-azido-2,3,5-trideoxy-5-(1,3-dihydro-1,3-dioxo-2h-isoindol-2-yl)-.beta.-d-erythro-pentofuranosyl]-5-methyl-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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