CID 15954443

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

Structural Information

Molecular Formula
C19H19BrClN2O8P
SMILES
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/C19H19BrClN2O8P/c1-10-17-12(21)3-2-4-14(17)31-32(27,30-10)28-9-15-13(24)7-16(29-15)23-8-11(5-6-20)18(25)22-19(23)26/h2-6,8,10,13,15-16,24H,7,9H2,1H3,(H,22,25,26)/b6-5+/t10?,13-,15+,16+,32?/m0/s1
InChIKey
XBQPQIRVOJMYQW-PZKBNCJYSA-N
Compound name
5-[(E)-2-bromoethenyl]-1-[(2R,4S,5R)-5-[(5-chloro-4-methyl-2-oxo-4H-1,3,2lambda5-benzodioxaphosphinin-2-yl)oxymethyl]-4-hydroxyoxolan-2-yl]pyrimidine-2,4-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

547.9751 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 548.98238 217.8
[M+Na]+ 570.96432 229.1
[M-H]- 546.96782 226.9
[M+NH4]+ 566.00892 225.0
[M+K]+ 586.93826 220.5
[M+H-H2O]+ 530.97236 214.1
[M+HCOO]- 592.97330 227.6
[M+CH3COO]- 606.98895 235.4
[M+Na-2H]- 568.94977 215.3
[M]+ 547.97455 241.5
[M]- 547.97565 241.5
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.