CID 44817278

1211565-08-0

Structural Information

Molecular Formula
C22H26F3N3O2
SMILES
C1CCN(CC1)[C@@H]2CCCC[C@H]2NC3=C(C(=O)C3=O)NC4=CC=C(C=C4)C(F)(F)F
InChI
InChI=1S/C22H26F3N3O2/c23-22(24,25)14-8-10-15(11-9-14)26-18-19(21(30)20(18)29)27-16-6-2-3-7-17(16)28-12-4-1-5-13-28/h8-11,16-17,26-27H,1-7,12-13H2/t16-,17-/m1/s1
InChIKey
JRSCPJJNZMRAQS-IAGOWNOFSA-N
Compound name
3-[[(1R,2R)-2-piperidin-1-ylcyclohexyl]amino]-4-[4-(trifluoromethyl)anilino]cyclobut-3-ene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

421.19772 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 422.20500 199.7
[M+Na]+ 444.18694 202.0
[M-H]- 420.19044 205.1
[M+NH4]+ 439.23154 200.7
[M+K]+ 460.16088 199.2
[M+H-H2O]+ 404.19498 180.4
[M+HCOO]- 466.19592 211.4
[M+CH3COO]- 480.21157 232.6
[M+Na-2H]- 442.17239 197.7
[M]+ 421.19717 197.7
[M]- 421.19827 197.7
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.