PubChemLite - 133488-22-9 (C22H20BrN3O9)

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

InChI

InChI=1S/C22H20BrN3O9/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

YXXKFXXXXDCPBW-BDXSIMOUSA-N

Compound name

[(2R)-2-acetyloxy-2-[(2S,3R,5S)-5-(5-bromo-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]+	550.04555	209.5
[M+Na]+	572.02749	218.5
[M-H]-	548.03099	219.2
[M+NH4]+	567.07209	216.5
[M+K]+	588.00143	210.6
[M+H-H2O]+	532.03553	208.2
[M+HCOO]-	594.03647	220.4
[M+CH3COO]-	608.05212	240.3
[M+Na-2H]-	570.01294	204.7
[M]+	549.03772	232.7
[M]-	549.03882	232.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

550.04555

209.5

[M+Na]+

572.02749

218.5

[M-H]-

548.03099

219.2

[M+NH4]+

567.07209

216.5

[M+K]+

588.00143

210.6

[M+H-H2O]+

532.03553

208.2

[M+HCOO]-

594.03647

220.4

[M+CH3COO]-

608.05212

240.3

[M+Na-2H]-

570.01294

204.7

[M]+

549.03772

232.7

[M]-

549.03882

232.7

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

133488-22-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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