CID 49771333

[(2r,3s,4r)-3,4-diacetoxy-6-[2-[(8-methoxy-2-oxo-chromen-3-yl)methylsulfanyl]benzimidazol-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C30H30N2O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H](CC(O1)N2C3=CC=CC=C3N=C2SCC4=CC5=C(C(=CC=C5)OC)OC4=O)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H30N2O10S/c1-16(33)38-14-25-28(40-18(3)35)24(39-17(2)34)13-26(41-25)32-22-10-6-5-9-21(22)31-30(32)43-15-20-12-19-8-7-11-23(37-4)27(19)42-29(20)36/h5-12,24-26,28H,13-15H2,1-4H3/t24-,25-,26?,28+/m1/s1
InChIKey
GDSDEAAKLCXOHC-LHGITBNHSA-N
Compound name
[(2R,3S,4R)-3,4-diacetyloxy-6-[2-[(8-methoxy-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

610.1621 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.16938 241.5
[M+Na]+ 633.15132 246.9
[M-H]- 609.15482 251.7
[M+NH4]+ 628.19592 241.8
[M+K]+ 649.12526 247.8
[M+H-H2O]+ 593.15936 231.7
[M+HCOO]- 655.16030 248.9
[M+CH3COO]- 669.17595 260.5
[M+Na-2H]- 631.13677 237.9
[M]+ 610.16155 255.2
[M]- 610.16265 255.2
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.