CID 6481752

(3r,4s,5s,6r)-2-[3-[1-[(e)-ethylideneamino]vinyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-6-(hydroxymethyl)tetrahydropyran-3,4,5-triol

Structural Information

Molecular Formula
C19H24N4O6
SMILES
CC=NC(=C)C1=NN(C(=N1)C2=CC=C(C=C2)OC)C3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C19H24N4O6/c1-4-20-10(2)17-21-18(11-5-7-12(28-3)8-6-11)23(22-17)19-16(27)15(26)14(25)13(9-24)29-19/h4-8,13-16,19,24-27H,2,9H2,1,3H3/t13-,14-,15+,16-,19?/m1/s1
InChIKey
VBTSGRRFQNJVMR-UBVAMTOKSA-N
Compound name
(3R,4S,5S,6R)-2-[3-[1-(ethylideneamino)ethenyl]-5-(4-methoxyphenyl)-1,2,4-triazol-1-yl]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.1696 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.17688 197.0
[M+Na]+ 427.15882 202.9
[M-H]- 403.16232 200.4
[M+NH4]+ 422.20342 202.0
[M+K]+ 443.13276 199.4
[M+H-H2O]+ 387.16686 187.4
[M+HCOO]- 449.16780 209.4
[M+CH3COO]- 463.18345 221.5
[M+Na-2H]- 425.14427 193.4
[M]+ 404.16905 197.1
[M]- 404.17015 197.1
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.