CID 135771926

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

Structural Information

Molecular Formula
C30H33N4O9S
SMILES
CC1=CC=C(C=C1)/C=N/[N+]2=C(NN(C2=S)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C4=CC=CC=C4
InChI
InChI=1S/C30H32N4O9S/c1-17-11-13-22(14-12-17)15-31-33-28(23-9-7-6-8-10-23)32-34(30(33)44)29-27(42-21(5)38)26(41-20(4)37)25(40-19(3)36)24(43-29)16-39-18(2)35/h6-15,24-27,29H,16H2,1-5H3/p+1/b31-15+/t24-,25-,26+,27-,29-/m1/s1
InChIKey
LVCXBFUINBOEFL-APGXIULASA-O
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-methylphenyl)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

625.19684 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 626.20412 247.7
[M+Na]+ 648.18606 249.7
[M-H]- 624.18956 257.4
[M+NH4]+ 643.23066 244.4
[M+K]+ 664.16000 242.4
[M+H-H2O]+ 608.19410 239.1
[M+HCOO]- 670.19504 255.0
[M+CH3COO]- 684.21069 256.5
[M+Na-2H]- 646.17151 242.3
[M]+ 625.19629 253.8
[M]- 625.19739 253.8
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.