PubChemLite - 133488-19-4 (C23H23N3O9)

Structural Information

Molecular Formula

SMILES

CC1=CN(C(=O)NC1=O)[C@@H]2C[C@H]([C@H](O2)[C@@H](COC(=O)C)OC(=O)C)N3C(=O)C4=CC=CC=C4C3=O

InChI

InChI=1S/C23H23N3O9/c1-11-9-25(23(32)24-20(11)29)18-8-16(19(35-18)17(34-13(3)28)10-33-12(2)27)26-21(30)14-6-4-5-7-15(14)22(26)31/h4-7,9,16-19H,8,10H2,1-3H3,(H,24,29,32)/t16-,17-,18+,19+/m1/s1

InChIKey

WNXAFBFUDGBOTL-YRXWBPOGSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2S,3R,5S)-3-(1,3-dioxoisoindol-2-yl)-5-(5-methyl-2,4-dioxopyrimidin-1-yl)oxolan-2-yl]ethyl] 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]+	486.15071	206.6
[M+Na]+	508.13265	213.5
[M-H]-	484.13615	214.2
[M+NH4]+	503.17725	212.0
[M+K]+	524.10659	212.2
[M+H-H2O]+	468.14069	198.8
[M+HCOO]-	530.14163	219.1
[M+CH3COO]-	544.15728	237.1
[M+Na-2H]-	506.11810	199.9
[M]+	485.14288	212.5
[M]-	485.14398	212.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.15071

206.6

[M+Na]+

508.13265

213.5

[M-H]-

484.13615

214.2

[M+NH4]+

503.17725

212.0

[M+K]+

524.10659

212.2

[M+H-H2O]+

468.14069

198.8

[M+HCOO]-

530.14163

219.1

[M+CH3COO]-

544.15728

237.1

[M+Na-2H]-

506.11810

199.9

[M]+

485.14288

212.5

[M]-

485.14398

212.5

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

133488-19-4

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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