CID 49772389

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

Structural Information

Molecular Formula
C32H32N2O11S
SMILES
CC1=CC2=C(C=C1)N(C(=N2)SCC3=CC4=CC=CC=C4OC3=O)[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C32H32N2O11S/c1-16-10-11-24-23(12-16)33-32(46-15-22-13-21-8-6-7-9-25(21)45-31(22)39)34(24)30-29(43-20(5)38)28(42-19(4)37)27(41-18(3)36)26(44-30)14-40-17(2)35/h6-13,26-30H,14-15H2,1-5H3/t26-,27-,28+,29-,30-/m1/s1
InChIKey
NRPKLQLUOAQDBU-CMPUJJQDSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[5-methyl-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

652.17267 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.17995 250.3
[M+Na]+ 675.16189 254.7
[M-H]- 651.16539 260.4
[M+NH4]+ 670.20649 248.7
[M+K]+ 691.13583 256.7
[M+H-H2O]+ 635.16993 240.7
[M+HCOO]- 697.17087 256.2
[M+CH3COO]- 711.18652 269.6
[M+Na-2H]- 673.14734 245.1
[M]+ 652.17212 265.1
[M]- 652.17322 265.1
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.