PubChemLite - 6-chloro-cyclosal-3'-oh-bvdump (C18H17BrClN2O8P)

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=C(O3)C=CC=C4Cl)O

InChI

InChI=1S/C18H17BrClN2O8P/c19-5-4-10-7-22(18(25)21-17(10)24)16-6-13(23)15(29-16)9-28-31(26)27-8-11-12(20)2-1-3-14(11)30-31/h1-5,7,13,15-16,23H,6,8-9H2,(H,21,24,25)/b5-4+/t13-,15+,16+,31?/m0/s1

InChIKey

BDDGYZYXWAZJST-PIHXCTKGSA-N

Compound name

5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(5-chloro-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]+	534.96668	213.0
[M+Na]+	556.94862	224.0
[M-H]-	532.95212	221.9
[M+NH4]+	551.99322	220.5
[M+K]+	572.92256	215.5
[M+H-H2O]+	516.95666	209.4
[M+HCOO]-	578.95760	223.2
[M+CH3COO]-	592.97325	231.3
[M+Na-2H]-	554.93407	211.6
[M]+	533.95885	236.1
[M]-	533.95995	236.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.96668

213.0

[M+Na]+

556.94862

224.0

[M-H]-

532.95212

221.9

[M+NH4]+

551.99322

220.5

[M+K]+

572.92256

215.5

[M+H-H2O]+

516.95666

209.4

[M+HCOO]-

578.95760

223.2

[M+CH3COO]-

592.97325

231.3

[M+Na-2H]-

554.93407

211.6

[M]+

533.95885

236.1

[M]-

533.95995

236.1

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

6-chloro-cyclosal-3'-oh-bvdump

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe