CID 9895247

Cp-199331

Structural Information

Molecular Formula
C26H21F5N2O6S2
SMILES
COC1=C(C=C(C=C1)NS(=O)(=O)C(F)(F)F)C[C@@H]2COC3=C([C@@H]2O)C=C(C=C3)OCC4=NC5=CC(=C(C=C5S4)F)F
InChI
InChI=1S/C26H21F5N2O6S2/c1-37-21-4-2-15(33-41(35,36)26(29,30)31)7-13(21)6-14-11-39-22-5-3-16(8-17(22)25(14)34)38-12-24-32-20-9-18(27)19(28)10-23(20)40-24/h2-5,7-10,14,25,33-34H,6,11-12H2,1H3/t14-,25-/m1/s1
InChIKey
OFYJBLBCZNRWLC-DLUDVSRJSA-N
Compound name
N-[3-[[(3R,4R)-6-[(5,6-difluoro-1,3-benzothiazol-2-yl)methoxy]-4-hydroxy-3,4-dihydro-2H-chromen-3-yl]methyl]-4-methoxyphenyl]-1,1,1-trifluoromethanesulfonamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

3
Patents

616.0761 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 617.08338 235.4
[M+Na]+ 639.06532 244.4
[M-H]- 615.06882 238.2
[M+NH4]+ 634.10992 238.4
[M+K]+ 655.03926 238.4
[M+H-H2O]+ 599.07336 223.8
[M+HCOO]- 661.07430 236.5
[M+CH3COO]- 675.08995 256.1
[M+Na-2H]- 637.05077 237.0
[M]+ 616.07555 239.3
[M]- 616.07665 239.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.