PubChemLite - Nsc630812 (C24H29N3O14)

Structural Information

Molecular Formula

SMILES

CC1=C(C2=C(N=C(N(C2=O)C)OC)N(C1=O)OC3C(C(C(C(O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)O

InChI

InChI=1S/C24H29N3O14/c1-9-16(32)15-20(25-24(35-7)26(6)22(15)34)27(21(9)33)41-23-19(39-13(5)31)18(38-12(4)30)17(37-11(3)29)14(40-23)8-36-10(2)28/h14,17-19,23,32H,8H2,1-7H3

InChIKey

SBTADRDIBZMSBO-UHFFFAOYSA-N

Compound name

[3,4,5-triacetyloxy-6-(5-hydroxy-2-methoxy-3,6-dimethyl-4,7-dioxopyrido[2,3-d]pyrimidin-8-yl)oxyoxan-2-yl]methyl acetate

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]+	584.17228	220.0
[M+Na]+	606.15422	226.1
[M-H]-	582.15772	223.8
[M+NH4]+	601.19882	218.2
[M+K]+	622.12816	230.6
[M+H-H2O]+	566.16226	209.9
[M+HCOO]-	628.16320	228.7
[M+CH3COO]-	642.17885	260.7
[M+Na-2H]-	604.13967	215.5
[M]+	583.16445	234.6
[M]-	583.16555	234.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

584.17228

220.0

[M+Na]+

606.15422

226.1

[M-H]-

582.15772

223.8

[M+NH4]+

601.19882

218.2

[M+K]+

622.12816

230.6

[M+H-H2O]+

566.16226

209.9

[M+HCOO]-

628.16320

228.7

[M+CH3COO]-

642.17885

260.7

[M+Na-2H]-

604.13967

215.5

[M]+

583.16445

234.6

[M]-

583.16555

234.6

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

Nsc630812

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe