PubChemLite - Chembl2368141 (C19H20BrN2O9P)

Structural Information

Molecular Formula

SMILES

COC1=CC2=C(C=C1)OP(=O)(OC2)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)O

InChI

InChI=1S/C19H20BrN2O9P/c1-27-13-2-3-15-12(6-13)9-28-32(26,31-15)29-10-16-14(23)7-17(30-16)22-8-11(4-5-20)18(24)21-19(22)25/h2-6,8,14,16-17,23H,7,9-10H2,1H3,(H,21,24,25)/b5-4+/t14-,16+,17+,32?/m0/s1

InChIKey

ZSZODUPWXBSLSC-JAOYJFHLSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(6-methoxy-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]oxolan-2-yl]pyrimidine-2,4-dione

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]+	531.01628	215.2
[M+Na]+	552.99822	224.3
[M-H]-	529.00172	223.8
[M+NH4]+	548.04282	221.5
[M+K]+	568.97216	217.7
[M+H-H2O]+	513.00626	210.5
[M+HCOO]-	575.00720	229.3
[M+CH3COO]-	589.02285	233.2
[M+Na-2H]-	550.98367	213.8
[M]+	530.00845	237.6
[M]-	530.00955	237.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

531.01628

215.2

[M+Na]+

552.99822

224.3

[M-H]-

529.00172

223.8

[M+NH4]+

548.04282

221.5

[M+K]+

568.97216

217.7

[M+H-H2O]+

513.00626

210.5

[M+HCOO]-

575.00720

229.3

[M+CH3COO]-

589.02285

233.2

[M+Na-2H]-

550.98367

213.8

[M]+

530.00845

237.6

[M]-

530.00955

237.6

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

Chembl2368141

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe