PubChemLite - Chembl2368138 (C22H26BrN2O8P)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=CC=CC2=C1OP(=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/C22H26BrN2O8P/c1-22(2,3)15-6-4-5-14-11-30-34(29,33-19(14)15)31-12-17-16(26)9-18(32-17)25-10-13(7-8-23)20(27)24-21(25)28/h4-8,10,16-18,26H,9,11-12H2,1-3H3,(H,24,27,28)/b8-7+/t16-,17+,18+,34?/m0/s1

InChIKey

GBPMWYGGKNYCQC-ZEVLYLCJSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(8-tert-butyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-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]+	557.06832	229.1
[M+Na]+	579.05026	237.6
[M-H]-	555.05376	237.5
[M+NH4]+	574.09486	234.7
[M+K]+	595.02420	230.4
[M+H-H2O]+	539.05830	224.9
[M+HCOO]-	601.05924	240.6
[M+CH3COO]-	615.07489	238.9
[M+Na-2H]-	577.03571	227.3
[M]+	556.06049	250.5
[M]-	556.06159	250.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.06832

229.1

[M+Na]+

579.05026

237.6

[M-H]-

555.05376

237.5

[M+NH4]+

574.09486

234.7

[M+K]+

595.02420

230.4

[M+H-H2O]+

539.05830

224.9

[M+HCOO]-

601.05924

240.6

[M+CH3COO]-

615.07489

238.9

[M+Na-2H]-

577.03571

227.3

[M]+

556.06049

250.5

[M]-

556.06159

250.5

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

Chembl2368138

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe