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

literature stripe

Patent stripe

patents stripe