CID 6481972

1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3r,4s,5s,6r)-3,4,5-trihydroxy-6-(hydroxymethyl)tetrahydropyran-2-yl]thiourea

Structural Information

Molecular Formula
C18H25N5O6S
SMILES
CCCOC1=NN(C=N1)C2=CC=C(C=C2)NC(=S)NC3[C@@H]([C@H]([C@@H]([C@H](O3)CO)O)O)O
InChI
InChI=1S/C18H25N5O6S/c1-2-7-28-17-19-9-23(22-17)11-5-3-10(4-6-11)20-18(30)21-16-15(27)14(26)13(25)12(8-24)29-16/h3-6,9,12-16,24-27H,2,7-8H2,1H3,(H2,20,21,30)/t12-,13-,14+,15-,16?/m1/s1
InChIKey
KCNQGFOWVIQTJP-IWQYDBTJSA-N
Compound name
1-[4-(3-propoxy-1,2,4-triazol-1-yl)phenyl]-3-[(3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]thiourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

439.15256 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 440.15984 199.5
[M+Na]+ 462.14178 203.3
[M-H]- 438.14528 201.2
[M+NH4]+ 457.18638 202.6
[M+K]+ 478.11572 199.0
[M+H-H2O]+ 422.14982 190.7
[M+HCOO]- 484.15076 207.1
[M+CH3COO]- 498.16641 224.3
[M+Na-2H]- 460.12723 196.6
[M]+ 439.15201 199.4
[M]- 439.15311 199.4
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.