CID 49772393

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[5-fluoro-2-[(2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C31H29FN2O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=C(C=C(C=C3)F)N=C2SCC4=CC5=CC=CC=C5OC4=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H29FN2O11S/c1-15(35)40-13-25-26(41-16(2)36)27(42-17(3)37)28(43-18(4)38)29(44-25)34-23-10-9-21(32)12-22(23)33-31(34)46-14-20-11-19-7-5-6-8-24(19)45-30(20)39/h5-12,25-29H,13-14H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKey
NWTJTWJSJXYYPZ-XYPQWYOHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-fluoro-2-[(2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

656.1476 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 657.15488 249.5
[M+Na]+ 679.13682 254.4
[M-H]- 655.14032 258.4
[M+NH4]+ 674.18142 247.7
[M+K]+ 695.11076 256.0
[M+H-H2O]+ 639.14486 239.1
[M+HCOO]- 701.14580 254.7
[M+CH3COO]- 715.16145 269.3
[M+Na-2H]- 677.12227 244.2
[M]+ 656.14705 263.1
[M]- 656.14815 263.1
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.