CID 9575148

Chembl301837

Structural Information

Molecular Formula
C21H20F2N8O4S
SMILES
C[C@H]([C@](CN1C=NC=N1)(C2=C(C=C(C=C2)F)F)O)N3C=NC4=C(C3=O)C=CC(=C4)/C(=N/S(=O)(=O)N)/N
InChI
InChI=1S/C21H20F2N8O4S/c1-12(21(33,8-30-10-26-9-28-30)16-5-3-14(22)7-17(16)23)31-11-27-18-6-13(2-4-15(18)20(31)32)19(24)29-36(25,34)35/h2-7,9-12,33H,8H2,1H3,(H2,24,29)(H2,25,34,35)/t12-,21-/m1/s1
InChIKey
OCSQQAQQMPMIND-XUSGNXJCSA-N
Compound name
3-[(2R,3R)-3-(2,4-difluorophenyl)-3-hydroxy-4-(1,2,4-triazol-1-yl)butan-2-yl]-4-oxo-N'-sulfamoylquinazoline-7-carboximidamide
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

518.12964 Da
Monoisotopic Mass

0.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.13692 216.4
[M+Na]+ 541.11886 225.2
[M-H]- 517.12236 219.5
[M+NH4]+ 536.16346 217.5
[M+K]+ 557.09280 218.3
[M+H-H2O]+ 501.12690 205.3
[M+HCOO]- 563.12784 226.0
[M+CH3COO]- 577.14349 246.7
[M+Na-2H]- 539.10431 220.4
[M]+ 518.12909 217.7
[M]- 518.13019 217.7
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.