CID 490606

(3as,6s,6ar)-4-acetyl-1-[2-(5-fluoro-2-methyl-1h-indol-3-yl)acetyl]-6-methyl-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-5-one

Structural Information

Molecular Formula
C20H22FN3O3
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)CC3=C(NC4=C3C=C(C=C4)F)C)N(C1=O)C(=O)C
InChI
InChI=1S/C20H22FN3O3/c1-10-19-17(24(12(3)25)20(10)27)6-7-23(19)18(26)9-14-11(2)22-16-5-4-13(21)8-15(14)16/h4-5,8,10,17,19,22H,6-7,9H2,1-3H3/t10-,17-,19+/m0/s1
InChIKey
LBKQDOBRGQSPSS-FJVYXFCJSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-1-[2-(5-fluoro-2-methyl-1H-indol-3-yl)acetyl]-6-methyl-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

371.16452 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 372.17180 190.1
[M+Na]+ 394.15374 199.7
[M-H]- 370.15724 194.1
[M+NH4]+ 389.19834 205.8
[M+K]+ 410.12768 194.2
[M+H-H2O]+ 354.16178 183.1
[M+HCOO]- 416.16272 204.0
[M+CH3COO]- 430.17837 217.4
[M+Na-2H]- 392.13919 182.3
[M]+ 371.16397 191.0
[M]- 371.16507 191.0
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.