CID 6481745

(2r,3r,4s,5r)-2-[3-[1-[(e)-ethylideneamino]vinyl]-5-(p-tolyl)-1,2,4-triazol-1-yl]-5-(hydroxymethyl)tetrahydrofuran-3,4-diol

Structural Information

Molecular Formula
C18H22N4O4
SMILES
CC=NC(=C)C1=NN(C(=N1)C2=CC=C(C=C2)C)[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O
InChI
InChI=1S/C18H22N4O4/c1-4-19-11(3)16-20-17(12-7-5-10(2)6-8-12)22(21-16)18-15(25)14(24)13(9-23)26-18/h4-8,13-15,18,23-25H,3,9H2,1-2H3/t13-,14-,15-,18-/m1/s1
InChIKey
PBVIATMYONPJTB-ATNYBXOESA-N
Compound name
(2R,3R,4S,5R)-2-[3-[1-(ethylideneamino)ethenyl]-5-(4-methylphenyl)-1,2,4-triazol-1-yl]-5-(hydroxymethyl)oxolane-3,4-diol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

358.1641 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.171376 185.9
[M+Na]+ 381.153318 193.2
[M-H]- 357.156824 191.2
[M+NH4]+ 376.197923 195.5
[M+K]+ 397.127258 189.3
[M+H-H2O]+ 341.161360 177.4
[M+HCOO]- 403.162301 202.3
[M+CH3COO]- 417.177951 213.7
[M+Na-2H]- 379.138766 182.0
[M]+ 358.16355142 186.5
[M]- 358.16464858 186.5
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.