PubChemLite - 133488-20-7 (C22H20FN3O9)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C22H20FN3O9/c1-10(27)33-9-16(34-11(2)28)18-15(26-20(30)12-5-3-4-6-13(12)21(26)31)7-17(35-18)25-8-14(23)19(29)24-22(25)32/h3-6,8,15-18H,7,9H2,1-2H3,(H,24,29,32)/t15-,16-,17+,18+/m1/s1

InChIKey

YRWPHXXGCYWJOL-BDXSIMOUSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2S,3R,5S)-3-(1,3-dioxoisoindol-2-yl)-5-(5-fluoro-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]+	490.12563	205.2
[M+Na]+	512.10757	212.6
[M-H]-	488.11107	211.6
[M+NH4]+	507.15217	210.4
[M+K]+	528.08151	211.0
[M+H-H2O]+	472.11561	196.6
[M+HCOO]-	534.11655	217.0
[M+CH3COO]-	548.13220	236.8
[M+Na-2H]-	510.09302	198.4
[M]+	489.11780	209.8
[M]-	489.11890	209.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

490.12563

205.2

[M+Na]+

512.10757

212.6

[M-H]-

488.11107

211.6

[M+NH4]+

507.15217

210.4

[M+K]+

528.08151

211.0

[M+H-H2O]+

472.11561

196.6

[M+HCOO]-

534.11655

217.0

[M+CH3COO]-

548.13220

236.8

[M+Na-2H]-

510.09302

198.4

[M]+

489.11780

209.8

[M]-

489.11890

209.8

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

133488-20-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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