CID 6913617

172806-21-2

Structural Information

Molecular Formula
C18H15BrN5O6PS
SMILES
C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)N5C=C(NC5=N4)C6=CC=CC=C6)N=C3Br)O)OP(=S)(O1)O
InChI
InChI=1S/C18H15BrN5O6PS/c19-17-21-11-14(24(17)16-12(25)13-10(29-16)7-28-31(27,32)30-13)22-18-20-9(6-23(18)15(11)26)8-4-2-1-3-5-8/h1-6,10,12-13,16,25H,7H2,(H,20,22)(H,27,32)/t10-,12-,13-,16-,31?/m1/s1
InChIKey
DBYADRPTMRXVDJ-QJYCJHSLSA-N
Compound name
3-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-sulfanylidene-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]-2-bromo-6-phenyl-5H-imidazo[1,2-a]purin-9-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

26
References

58
Patents

538.9664 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.97368 211.4
[M+Na]+ 561.95562 215.0
[M+NH4]+ 557.00022 213.5
[M+K]+ 577.92956 219.0
[M-H]- 537.95912 214.2
[M+Na-2H]- 559.94107 209.1
[M]+ 538.96585 211.9
[M]- 538.96695 211.9
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

patents stripe