CID 171041454

Ftyctprdkylvfu-vfdslnmksa-n

Structural Information

Molecular Formula
C26H28F3N5O4S
SMILES
C[C@@H](C1=NC=NC=C1F)C(CN2C=NC=N2)(C3=C(C=C(C=C3)F)F)OS(=O)(=O)C[C@]45CCC(C4(C)C)CC5=O
InChI
InChI=1S/C26H28F3N5O4S/c1-16(23-21(29)10-30-13-32-23)26(11-34-15-31-14-33-34,19-5-4-18(27)9-20(19)28)38-39(36,37)12-25-7-6-17(8-22(25)35)24(25,2)3/h4-5,9-10,13-17H,6-8,11-12H2,1-3H3/t16-,17?,25-,26?/m0/s1
InChIKey
FTYCTPRDKYLVFU-VFDSLNMKSA-N
Compound name
[(3S)-2-(2,4-difluorophenyl)-3-(5-fluoropyrimidin-4-yl)-1-(1,2,4-triazol-1-yl)butan-2-yl] [(1R)-7,7-dimethyl-2-oxo-1-bicyclo[2.2.1]heptanyl]methanesulfonate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

563.1814 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 564.18868 226.9
[M+Na]+ 586.17062 236.0
[M-H]- 562.17412 231.2
[M+NH4]+ 581.21522 235.8
[M+K]+ 602.14456 231.5
[M+H-H2O]+ 546.17866 217.7
[M+HCOO]- 608.17960 231.2
[M+CH3COO]- 622.19525 245.5
[M+Na-2H]- 584.15607 224.3
[M]+ 563.18085 231.6
[M]- 563.18195 231.6
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.