CID 11585351

6-chloro-7-ecm-cyclosal-3'-oh-bvdump

Structural Information

Molecular Formula
C22H23BrClN2O10P
SMILES
CCOC(=O)CC1C2=C(C=CC=C2Cl)OP(=O)(O1)OC[C@@H]3[C@H](C[C@@H](O3)N4C=C(C(=O)NC4=O)/C=C/Br)O
InChI
InChI=1S/C22H23BrClN2O10P/c1-2-32-19(28)9-16-20-13(24)4-3-5-15(20)35-37(31,36-16)33-11-17-14(27)8-18(34-17)26-10-12(6-7-23)21(29)25-22(26)30/h3-7,10,14,16-18,27H,2,8-9,11H2,1H3,(H,25,29,30)/b7-6+/t14-,16?,17+,18+,37?/m0/s1
InChIKey
JDZJYXZTQGOTOE-RFKGSFFYSA-N
Compound name
ethyl 2-[2-[[(2R,3S,5R)-5-[5-[(E)-2-bromoethenyl]-2,4-dioxopyrimidin-1-yl]-3-hydroxyoxolan-2-yl]methoxy]-5-chloro-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-4-yl]acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

619.9962 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.00348 229.9
[M+Na]+ 642.98542 238.9
[M-H]- 618.98892 238.7
[M+NH4]+ 638.03002 233.9
[M+K]+ 658.95936 231.8
[M+H-H2O]+ 602.99346 226.0
[M+HCOO]- 664.99440 238.3
[M+CH3COO]- 679.01005 247.7
[M+Na-2H]- 640.97087 226.4
[M]+ 619.99565 255.8
[M]- 619.99675 255.8
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.