CID 118753630

Chembl3544903

Structural Information

Molecular Formula
C23H27N5O7
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=NC=N2)C(C)(COC3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C#N
InChI
InChI=1S/C23H27N5O7/c1-22(2,8-24)14-4-13(7-28-12-26-11-27-28)5-15(6-14)23(3,9-25)10-34-21-18(31)16(29)17(30)19(35-21)20(32)33/h4-6,11-12,16-19,21,29-31H,7,10H2,1-3H3,(H,32,33)/t16-,17-,18+,19-,21?,23?/m0/s1
InChIKey
RCRSVHSRIMHUKO-JUVIALTQSA-N
Compound name
(2S,3S,4S,5R)-6-[2-cyano-2-[3-(2-cyanopropan-2-yl)-5-(1,2,4-triazol-1-ylmethyl)phenyl]propoxy]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

485.19104 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 486.19832 213.9
[M+Na]+ 508.18026 218.7
[M+NH4]+ 503.22486 209.6
[M+K]+ 524.15420 213.4
[M-H]- 484.18376 202.1
[M+Na-2H]- 506.16571 209.0
[M]+ 485.19049 209.7
[M]- 485.19159 209.7
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.