PubChemLite - 111160-27-1 (C17H18BrN5O6)

Structural Information

Molecular Formula

SMILES

CC(=O)OC[C@@H]1[C@H](C[C@@H](O1)N2C=C(C(=NC2=O)N3C=NC=N3)/C=C/Br)OC(=O)C

InChI

InChI=1S/C17H18BrN5O6/c1-10(24)27-7-14-13(28-11(2)25)5-15(29-14)22-6-12(3-4-18)16(21-17(22)26)23-9-19-8-20-23/h3-4,6,8-9,13-15H,5,7H2,1-2H3/b4-3+/t13-,14+,15+/m0/s1

InChIKey

SHGVXGBVWIRZNM-HDESWBJQSA-N

Compound name

[(2R,3S,5R)-3-acetyloxy-5-[5-[(E)-2-bromoethenyl]-2-oxo-4-(1,2,4-triazol-1-yl)pyrimidin-1-yl]oxolan-2-yl]methyl 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]+	468.05132	191.0
[M+Na]+	490.03326	201.7
[M-H]-	466.03676	198.8
[M+NH4]+	485.07786	199.0
[M+K]+	506.00720	192.6
[M+H-H2O]+	450.04130	188.1
[M+HCOO]-	512.04224	204.9
[M+CH3COO]-	526.05789	224.4
[M+Na-2H]-	488.01871	189.1
[M]+	467.04349	214.5
[M]-	467.04459	214.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.05132

191.0

[M+Na]+

490.03326

201.7

[M-H]-

466.03676

198.8

[M+NH4]+

485.07786

199.0

[M+K]+

506.00720

192.6

[M+H-H2O]+

450.04130

188.1

[M+HCOO]-

512.04224

204.9

[M+CH3COO]-

526.05789

224.4

[M+Na-2H]-

488.01871

189.1

[M]+

467.04349

214.5

[M]-

467.04459

214.5

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

111160-27-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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