CID 49771324

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

Structural Information

Molecular Formula
C28H29N3O11S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H](C(O1)N2C3=CC=CC=C3N=C2SCC4=CC=C(C=C4)[N+](=O)[O-])OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C28H29N3O11S/c1-15(32)38-13-23-24(39-16(2)33)25(40-17(3)34)26(41-18(4)35)27(42-23)30-22-8-6-5-7-21(22)29-28(30)43-14-19-9-11-20(12-10-19)31(36)37/h5-12,23-27H,13-14H2,1-4H3/t23-,24-,25+,26-,27?/m1/s1
InChIKey
IUUOFWVIZRCTLA-MZIUKZFCSA-N
Compound name
[(2R,3R,4S,5R)-3,4,5-triacetyloxy-6-[2-[(4-nitrophenyl)methylsulfanyl]benzimidazol-1-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

615.1523 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 616.15958 240.1
[M+Na]+ 638.14152 240.5
[M-H]- 614.14502 248.2
[M+NH4]+ 633.18612 238.9
[M+K]+ 654.11546 237.1
[M+H-H2O]+ 598.14956 234.4
[M+HCOO]- 660.15050 248.7
[M+CH3COO]- 674.16615 253.2
[M+Na-2H]- 636.12697 238.3
[M]+ 615.15175 248.7
[M]- 615.15285 248.7
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.