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

literature stripe

Patent stripe

patents stripe