PubChemLite - 133488-21-8 (C22H20ClN3O9)

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)Cl)N3C(=O)C4=CC=CC=C4C3=O)OC(=O)C

InChI

InChI=1S/C22H20ClN3O9/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

NJUINJHDMPWBBU-BDXSIMOUSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2S,3R,5S)-5-(5-chloro-2,4-dioxopyrimidin-1-yl)-3-(1,3-dioxoisoindol-2-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]+	506.09608	208.1
[M+Na]+	528.07802	216.1
[M-H]-	504.08152	215.9
[M+NH4]+	523.12262	213.7
[M+K]+	544.05196	213.9
[M+H-H2O]+	488.08606	200.8
[M+HCOO]-	550.08700	216.6
[M+CH3COO]-	564.10265	237.5
[M+Na-2H]-	526.06347	201.6
[M]+	505.08825	215.9
[M]-	505.08935	215.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.09608

208.1

[M+Na]+

528.07802

216.1

[M-H]-

504.08152

215.9

[M+NH4]+

523.12262

213.7

[M+K]+

544.05196

213.9

[M+H-H2O]+

488.08606

200.8

[M+HCOO]-

550.08700

216.6

[M+CH3COO]-

564.10265

237.5

[M+Na-2H]-

526.06347

201.6

[M]+

505.08825

215.9

[M]-

505.08935

215.9

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

133488-21-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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