CID 49772015

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

Structural Information

Molecular Formula
C23H28N2O9S
SMILES
CC1=CC2=C(C=C1C)N(C(=S)N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C23H28N2O9S/c1-10-7-16-17(8-11(10)2)25(23(35)24-16)22-21(33-15(6)29)20(32-14(5)28)19(31-13(4)27)18(34-22)9-30-12(3)26/h7-8,18-22H,9H2,1-6H3,(H,24,35)/t18-,19-,20+,21-,22-/m1/s1
InChIKey
MRUGUQWZQAXFCU-QMCAAQAGSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-(5,6-dimethyl-2-sulfanylidene-3H-benzimidazol-1-yl)oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.15155 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.15883 214.5
[M+Na]+ 531.14077 220.8
[M-H]- 507.14427 219.4
[M+NH4]+ 526.18537 219.9
[M+K]+ 547.11471 220.2
[M+H-H2O]+ 491.14881 207.7
[M+HCOO]- 553.14975 221.9
[M+CH3COO]- 567.16540 241.2
[M+Na-2H]- 529.12622 207.5
[M]+ 508.15100 225.5
[M]- 508.15210 225.5
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.