CID 49772024

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

Structural Information

Molecular Formula
C31H27BrCl2N2O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC(=C(C=C3N=C2SCC4=CC5=C(C=CC(=C5)Br)OC4=O)Cl)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H27BrCl2N2O11S/c1-13(37)42-11-25-26(43-14(2)38)27(44-15(3)39)28(45-16(4)40)29(46-25)36-23-10-21(34)20(33)9-22(23)35-31(36)48-12-18-7-17-8-19(32)5-6-24(17)47-30(18)41/h5-10,25-29H,11-12H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKey
KMXXSJOKYLGZGZ-XYPQWYOHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(6-bromo-2-oxochromen-3-yl)methylsulfanyl]-5,6-dichlorobenzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

783.9896 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 784.99688 246.8
[M+Na]+ 806.97882 255.7
[M-H]- 782.98232 259.4
[M+NH4]+ 802.02342 247.3
[M+K]+ 822.95276 251.0
[M+H-H2O]+ 766.98686 246.2
[M+HCOO]- 828.98780 243.4
[M+CH3COO]- 843.00345 278.0
[M+Na-2H]- 804.96427 243.2
[M]+ 783.98905 282.4
[M]- 783.99015 282.4
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

No patent data available for this compound.