CID 44539266

Bms-830216

Structural Information

Molecular Formula
C24H22ClN2O7PS
SMILES
COC1=C(C=CC(=C1)N2C=NC3=C(C2=O)SC(=C3)C4=CC=C(C=C4)Cl)OC[C@@H](C5CC5)OP(=O)(O)O
InChI
InChI=1S/C24H22ClN2O7PS/c1-32-20-10-17(8-9-19(20)33-12-21(14-2-3-14)34-35(29,30)31)27-13-26-18-11-22(36-23(18)24(27)28)15-4-6-16(25)7-5-15/h4-11,13-14,21H,2-3,12H2,1H3,(H2,29,30,31)/t21-/m0/s1
InChIKey
YDTUJCNTIMWHPJ-NRFANRHFSA-N
Compound name
[(1R)-2-[4-[6-(4-chlorophenyl)-4-oxothieno[3,2-d]pyrimidin-3-yl]-2-methoxyphenoxy]-1-cyclopropylethyl] dihydrogen phosphate
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

245
Patents

548.0574 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 549.06468 225.2
[M+Na]+ 571.04662 240.5
[M+NH4]+ 566.09122 230.5
[M+K]+ 587.02056 235.7
[M-H]- 547.05012 235.7
[M+Na-2H]- 569.03207 233.8
[M]+ 548.05685 232.1
[M]- 548.05795 232.1
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