CID 46937090

4-(1r,3as,4r,8as,8br)-[1-difluoromethyl-2-(4-fluorobenzyl)-3-oxodecahydropyrrolo[3,4-a]pyrrolizin-4-yl]benzamidine

Structural Information

Molecular Formula
C24H27F3N4O
SMILES
C1C[C@H]2[C@H]3[C@@H]([C@@H](N2C1)C4=CC=C(C=C4)C(N)N)C(=O)N([C@@H]3C(F)F)CC5=CC=C(C=C5)F
InChI
InChI=1S/C24H27F3N4O/c25-16-9-3-13(4-10-16)12-31-21(22(26)27)18-17-2-1-11-30(17)20(19(18)24(31)32)14-5-7-15(8-6-14)23(28)29/h3-10,17-23H,1-2,11-12,28-29H2/t17-,18-,19-,20-,21-/m0/s1
InChIKey
VPNYXOTTXAXSIH-SXYSDOLCSA-N
Compound name
(1S,3aS,4R,8aS,8bR)-4-[4-(diaminomethyl)phenyl]-1-(difluoromethyl)-2-[(4-fluorophenyl)methyl]-1,3a,4,6,7,8,8a,8b-octahydropyrrolo[3,4-a]pyrrolizin-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.21368 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.22096 204.4
[M+Na]+ 467.20290 210.0
[M-H]- 443.20640 209.4
[M+NH4]+ 462.24750 217.2
[M+K]+ 483.17684 202.9
[M+H-H2O]+ 427.21094 194.2
[M+HCOO]- 489.21188 216.3
[M+CH3COO]- 503.22753 211.2
[M+Na-2H]- 465.18835 193.9
[M]+ 444.21313 196.6
[M]- 444.21423 196.6
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

No patent data available for this compound.