CID 118753294

Chembl3527311

Structural Information

Molecular Formula
C23H28N5O6
SMILES
CC(C)(C#N)C1=CC(=CC(=C1)CN2C=[N+](C=N2)[C@H]3[C@@H]([C@H]([C@@H]([C@H](O3)C(=O)O)O)O)O)C(C)(C)C#N
InChI
InChI=1S/C23H27N5O6/c1-22(2,9-24)14-5-13(6-15(7-14)23(3,4)10-25)8-28-12-27(11-26-28)20-18(31)16(29)17(30)19(34-20)21(32)33/h5-7,11-12,16-20,29-31H,8H2,1-4H3/p+1/t16-,17-,18+,19-,20+/m0/s1
InChIKey
ZVXRGZPUPOVAKU-UHZRXMQZSA-O
Compound name
(2S,3S,4S,5R,6R)-6-[1-[[3,5-bis(2-cyanopropan-2-yl)phenyl]methyl]-1,2,4-triazol-4-ium-4-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.20395 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.21123 210.5
[M+Na]+ 493.19317 216.0
[M-H]- 469.19667 210.0
[M+NH4]+ 488.23777 210.4
[M+K]+ 509.16711 209.4
[M+H-H2O]+ 453.20121 194.4
[M+HCOO]- 515.20215 209.9
[M+CH3COO]- 529.21780 240.5
[M+Na-2H]- 491.17862 207.7
[M]+ 470.20340 199.7
[M]- 470.20450 199.7
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.