PubChemLite - 133488-18-3 (C22H21N3O9)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@H]([C@@H]1[C@@H](C[C@H](O1)N2C=CC(=O)NC2=O)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C

InChI

InChI=1S/C22H21N3O9/c1-11(26)32-10-16(33-12(2)27)19-15(9-18(34-19)24-8-7-17(28)23-22(24)31)25-20(29)13-5-3-4-6-14(13)21(25)30/h3-8,15-16,18-19H,9-10H2,1-2H3,(H,23,28,31)/t15-,16-,18+,19+/m1/s1

InChIKey

HSIIKZKPMSXPQB-FPAYPSAMSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2S,3R,5S)-3-(1,3-dioxoisoindol-2-yl)-5-(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]+	472.13506	202.1
[M+Na]+	494.11700	208.6
[M-H]-	470.12050	209.5
[M+NH4]+	489.16160	207.8
[M+K]+	510.09094	207.5
[M+H-H2O]+	454.12504	194.1
[M+HCOO]-	516.12598	215.0
[M+CH3COO]-	530.14163	232.8
[M+Na-2H]-	492.10245	196.5
[M]+	471.12723	207.2
[M]-	471.12833	207.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

472.13506

202.1

[M+Na]+

494.11700

208.6

[M-H]-

470.12050

209.5

[M+NH4]+

489.16160

207.8

[M+K]+

510.09094

207.5

[M+H-H2O]+

454.12504

194.1

[M+HCOO]-

516.12598

215.0

[M+CH3COO]-

530.14163

232.8

[M+Na-2H]-

492.10245

196.5

[M]+

471.12723

207.2

[M]-

471.12833

207.2

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

133488-18-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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