CID 65887

Liroldine

Structural Information

Molecular Formula
C20H20F2N4
SMILES
C1CC(=NC1)NC2=C(C=C(C=C2)C3=CC(=C(C=C3)NC4=NCCC4)F)F
InChI
InChI=1S/C20H20F2N4/c21-15-11-13(5-7-17(15)25-19-3-1-9-23-19)14-6-8-18(16(22)12-14)26-20-4-2-10-24-20/h5-8,11-12H,1-4,9-10H2,(H,23,25)(H,24,26)
InChIKey
NHTMYQFUQFNSKL-UHFFFAOYSA-N
Compound name
N-[4-[4-(3,4-dihydro-2H-pyrrol-5-ylamino)-3-fluorophenyl]-2-fluorophenyl]-3,4-dihydro-2H-pyrrol-5-amine
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

46
Patents

354.1656 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.17288 179.0
[M+Na]+ 377.15482 185.5
[M-H]- 353.15832 187.2
[M+NH4]+ 372.19942 191.8
[M+K]+ 393.12876 178.5
[M+H-H2O]+ 337.16286 166.7
[M+HCOO]- 399.16380 200.2
[M+CH3COO]- 413.17945 188.7
[M+Na-2H]- 375.14027 178.4
[M]+ 354.16505 173.3
[M]- 354.16615 173.3
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