PubChemLite - Ec 406-360-9 (C30H30N2O7S)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@H]2C[C@H]([C@H](O2)COC(C3=CC=CC=C3)(C4=CC=CC=C4)C5=CC=CC=C5)OS(=O)(=O)C

InChI

InChI=1S/C30H30N2O7S/c1-21-19-32(29(34)31-28(21)33)27-18-25(39-40(2,35)36)26(38-27)20-37-30(22-12-6-3-7-13-22,23-14-8-4-9-15-23)24-16-10-5-11-17-24/h3-17,19,25-27H,18,20H2,1-2H3,(H,31,33,34)/t25-,26-,27-/m1/s1

InChIKey

NLAIOTWSOVURMN-ZONZVBGPSA-N

Compound name

[(2R,3R,5R)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)-2-(trityloxymethyl)oxolan-3-yl] methanesulfonate

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]+	563.18465	232.8
[M+Na]+	585.16659	238.0
[M-H]-	561.17009	245.2
[M+NH4]+	580.21119	233.0
[M+K]+	601.14053	233.9
[M+H-H2O]+	545.17463	221.7
[M+HCOO]-	607.17557	242.3
[M+CH3COO]-	621.19122	244.1
[M+Na-2H]-	583.15204	233.0
[M]+	562.17682	236.6
[M]-	562.17792	236.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.18465

232.8

[M+Na]+

585.16659

238.0

[M-H]-

561.17009

245.2

[M+NH4]+

580.21119

233.0

[M+K]+

601.14053

233.9

[M+H-H2O]+

545.17463

221.7

[M+HCOO]-

607.17557

242.3

[M+CH3COO]-

621.19122

244.1

[M+Na-2H]-

583.15204

233.0

[M]+

562.17682

236.6

[M]-

562.17792

236.6

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

Ec 406-360-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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