CID 25102845

2-{3-[(2s)-4,4-difluoro-2-(pyrrolidin-1-ylcarbonyl)pyrrolidin-1-yl]-3-oxopropyl}-isoindole-1,3(2h)-dione

Structural Information

Molecular Formula
C20H21F2N3O4
SMILES
C1CCN(C1)C(=O)[C@@H]2CC(CN2C(=O)CCN3C(=O)C4=CC=CC=C4C3=O)(F)F
InChI
InChI=1S/C20H21F2N3O4/c21-20(22)11-15(19(29)23-8-3-4-9-23)25(12-20)16(26)7-10-24-17(27)13-5-1-2-6-14(13)18(24)28/h1-2,5-6,15H,3-4,7-12H2/t15-/m0/s1
InChIKey
ZSXNPAWXICXNGZ-HNNXBMFYSA-N
Compound name
2-[3-[(2S)-4,4-difluoro-2-(pyrrolidine-1-carbonyl)pyrrolidin-1-yl]-3-oxopropyl]isoindole-1,3-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

405.15002 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 406.15730 192.9
[M+Na]+ 428.13924 199.4
[M-H]- 404.14274 197.6
[M+NH4]+ 423.18384 207.4
[M+K]+ 444.11318 195.1
[M+H-H2O]+ 388.14728 183.7
[M+HCOO]- 450.14822 205.1
[M+CH3COO]- 464.16387 219.9
[M+Na-2H]- 426.12469 184.6
[M]+ 405.14947 189.2
[M]- 405.15057 189.2
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.