PubChemLite - Chembl2368161 (C18H18BrN2O8P)

Structural Information

Molecular Formula

SMILES

C1[C@@H]([C@H](O[C@H]1N2C=C(C(=O)NC2=O)/C=C/Br)COP3(=O)OCC4=CC=CC=C4O3)O

InChI

InChI=1S/C18H18BrN2O8P/c19-6-5-11-8-21(18(24)20-17(11)23)16-7-13(22)15(28-16)10-27-30(25)26-9-12-3-1-2-4-14(12)29-30/h1-6,8,13,15-16,22H,7,9-10H2,(H,20,23,24)/b6-5+/t13-,15+,16+,30?/m0/s1

InChIKey

BNFAGFGEPGGNKX-WTTDNXPESA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-4-hydroxy-5-[(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]+	501.00568	209.8
[M+Na]+	522.98762	219.0
[M-H]-	498.99112	218.2
[M+NH4]+	518.03222	217.2
[M+K]+	538.96156	211.7
[M+H-H2O]+	482.99566	205.3
[M+HCOO]-	544.99660	224.2
[M+CH3COO]-	559.01225	226.8
[M+Na-2H]-	520.97307	208.9
[M]+	499.99785	230.3
[M]-	499.99895	230.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.00568

209.8

[M+Na]+

522.98762

219.0

[M-H]-

498.99112

218.2

[M+NH4]+

518.03222

217.2

[M+K]+

538.96156

211.7

[M+H-H2O]+

482.99566

205.3

[M+HCOO]-

544.99660

224.2

[M+CH3COO]-

559.01225

226.8

[M+Na-2H]-

520.97307

208.9

[M]+

499.99785

230.3

[M]-

499.99895

230.3

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

Chembl2368161

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe