CID 490609

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

Structural Information

Molecular Formula
C21H25N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)C3CCCN3C(=O)C4=CC=CC=C4)N(C1=O)C(=O)C
InChI
InChI=1S/C21H25N3O4/c1-13-18-16(24(14(2)25)19(13)26)10-12-23(18)21(28)17-9-6-11-22(17)20(27)15-7-4-3-5-8-15/h3-5,7-8,13,16-18H,6,9-12H2,1-2H3/t13-,16-,17?,18+/m0/s1
InChIKey
VZDDCGWIGRMTKB-JCTARUDMSA-N
Compound name
(3aS,6S,6aR)-4-acetyl-1-(1-benzoylpyrrolidine-2-carbonyl)-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

1
References

0
Patents

383.1845 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 384.19178 193.5
[M+Na]+ 406.17372 198.1
[M-H]- 382.17722 200.7
[M+NH4]+ 401.21832 207.0
[M+K]+ 422.14766 195.1
[M+H-H2O]+ 366.18176 185.9
[M+HCOO]- 428.18270 206.4
[M+CH3COO]- 442.19835 218.5
[M+Na-2H]- 404.15917 183.4
[M]+ 383.18395 191.2
[M]- 383.18505 191.2
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

No patent data available for this compound.