CID 130292

Celikalim

Structural Information

Molecular Formula
C20H18F3NO4
SMILES
CC1([C@H]([C@@H](C2=C(O1)C=CC(=C2)OC(F)(F)F)N3CC4=CC=CC=C4C3=O)O)C
InChI
InChI=1S/C20H18F3NO4/c1-19(2)17(25)16(24-10-11-5-3-4-6-13(11)18(24)26)14-9-12(27-20(21,22)23)7-8-15(14)28-19/h3-9,16-17,25H,10H2,1-2H3/t16-,17+/m1/s1
InChIKey
ZORATYFUTXFLJS-SJORKVTESA-N
Compound name
2-[(3S,4R)-3-hydroxy-2,2-dimethyl-6-(trifluoromethoxy)-3,4-dihydrochromen-4-yl]-3H-isoindol-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

11
References

241
Patents

393.1188 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 394.12608 190.9
[M+Na]+ 416.10802 201.1
[M-H]- 392.11152 194.1
[M+NH4]+ 411.15262 205.1
[M+K]+ 432.08196 196.6
[M+H-H2O]+ 376.11606 181.1
[M+HCOO]- 438.11700 201.3
[M+CH3COO]- 452.13265 218.9
[M+Na-2H]- 414.09347 192.5
[M]+ 393.11825 189.3
[M]- 393.11935 189.3
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

patents stripe