CID 135771928

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

Structural Information

Molecular Formula
C29H30ClN4O9S
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)Cl)OC(=O)C)OC(=O)C)OC(=O)C
InChI
InChI=1S/C29H29ClN4O9S/c1-16(35)39-15-23-24(40-17(2)36)25(41-18(3)37)26(42-19(4)38)28(43-23)34-29(44)33(27(32-34)21-8-6-5-7-9-21)31-14-20-10-12-22(30)13-11-20/h5-14,23-26,28H,15H2,1-4H3/p+1/b31-14+/t23-,24-,25+,26-,28-/m1/s1
InChIKey
OXMAGSAVOOEWPG-SMASLIBJSA-O
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[4-[(E)-(4-chlorophenyl)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

645.1422 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.14948 247.2
[M+Na]+ 668.13142 250.0
[M-H]- 644.13492 257.2
[M+NH4]+ 663.17602 244.2
[M+K]+ 684.10536 242.3
[M+H-H2O]+ 628.13946 239.5
[M+HCOO]- 690.14040 250.6
[M+CH3COO]- 704.15605 256.8
[M+Na-2H]- 666.11687 242.2
[M]+ 645.14165 255.4
[M]- 645.14275 255.4
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.