PubChemLite - 5-butynyl-ara-u (C29H28N2O8)

Structural Information

Molecular Formula

SMILES

CCC#CC1=CN(C(=O)NC1=O)[C@H]2[C@H]([C@@H]([C@H](O2)COC(=O)C3=CC=C(C=C3)C)OC(=O)C4=CC=C(C=C4)C)O

InChI

InChI=1S/C29H28N2O8/c1-4-5-6-21-15-31(29(36)30-25(21)33)26-23(32)24(39-28(35)20-13-9-18(3)10-14-20)22(38-26)16-37-27(34)19-11-7-17(2)8-12-19/h7-15,22-24,26,32H,4,16H2,1-3H3,(H,30,33,36)/t22-,23+,24-,26-/m1/s1

InChIKey

ZHXDSSUDEJBGQP-OUJSJNLKSA-N

Compound name

[(2R,3S,4S,5R)-5-(5-but-1-ynyl-2,4-dioxopyrimidin-1-yl)-4-hydroxy-3-(4-methylbenzoyl)oxyoxolan-2-yl]methyl 4-methylbenzoate

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]+	533.19188	227.4
[M+Na]+	555.17382	235.4
[M-H]-	531.17732	231.9
[M+NH4]+	550.21842	227.6
[M+K]+	571.14776	229.0
[M+H-H2O]+	515.18186	210.2
[M+HCOO]-	577.18280	234.8
[M+CH3COO]-	591.19845	244.4
[M+Na-2H]-	553.15927	219.1
[M]+	532.18405	224.8
[M]-	532.18515	224.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

533.19188

227.4

[M+Na]+

555.17382

235.4

[M-H]-

531.17732

231.9

[M+NH4]+

550.21842

227.6

[M+K]+

571.14776

229.0

[M+H-H2O]+

515.18186

210.2

[M+HCOO]-

577.18280

234.8

[M+CH3COO]-

591.19845

244.4

[M+Na-2H]-

553.15927

219.1

[M]+

532.18405

224.8

[M]-

532.18515

224.8

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

5-butynyl-ara-u

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe