CID 135771927

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[4-[(e)-(4-methoxyphenyl)methyleneamino]-3-phenyl-5-thioxo-1,2,4$l^{5}-triazacyclopent-3-en-1-yl]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C30H33N4O10S
SMILES
CC(=O)OC[C@@H]1[C@H]([C@@H]([C@H]([C@@H](O1)N2C(=S)[N+](=C(N2)C3=CC=CC=C3)/N=C/C4=CC=C(C=C4)OC)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C30H32N4O10S/c1-17(35)40-16-24-25(41-18(2)36)26(42-19(3)37)27(43-20(4)38)29(44-24)34-30(45)33(28(32-34)22-9-7-6-8-10-22)31-15-21-11-13-23(39-5)14-12-21/h6-15,24-27,29H,16H2,1-5H3/p+1/b31-15+/t24-,25-,26+,27-,29-/m1/s1
InChIKey
AYKYNQBGMXGLHK-APGXIULASA-O
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methoxyphenyl)methylideneamino]-5-phenyl-3-sulfanylidene-1H-1,2,4-triazol-4-ium-2-yl]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

641.1917 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 642.19898 249.1
[M+Na]+ 664.18092 250.5
[M-H]- 640.18442 258.7
[M+NH4]+ 659.22552 245.0
[M+K]+ 680.15486 244.2
[M+H-H2O]+ 624.18896 240.4
[M+HCOO]- 686.18990 256.6
[M+CH3COO]- 700.20555 258.7
[M+Na-2H]- 662.16637 244.4
[M]+ 641.19115 256.4
[M]- 641.19225 256.4
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.