CID 49772019

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

Structural Information

Molecular Formula
C31H30N2O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C3=CC=CC=C3N=C2SCC4=CC5=CC=CC=C5OC4=O)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C31H30N2O11S/c1-16(34)39-14-25-26(40-17(2)35)27(41-18(3)36)28(42-19(4)37)29(43-25)33-23-11-7-6-10-22(23)32-31(33)45-15-21-13-20-9-5-8-12-24(20)44-30(21)38/h5-13,25-29H,14-15H2,1-4H3/t25-,26-,27+,28-,29-/m1/s1
InChIKey
FYQNQGKDWVLXFO-XYPQWYOHSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[2-[(2-oxochromen-3-yl)methylsulfanyl]benzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.15704 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.16432 245.6
[M+Na]+ 661.14626 249.7
[M-H]- 637.14976 255.5
[M+NH4]+ 656.19086 244.3
[M+K]+ 677.12020 251.7
[M+H-H2O]+ 621.15430 235.9
[M+HCOO]- 683.15524 251.9
[M+CH3COO]- 697.17089 265.4
[M+Na-2H]- 659.13171 241.4
[M]+ 638.15649 259.6
[M]- 638.15759 259.6
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.