CID 490605

1-[(3as,6s,6ar)-4-acetyl-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrol-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione

Structural Information

Molecular Formula
C16H19N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)C(=O)C3=CC=CN3C)N(C1=O)C(=O)C
InChI
InChI=1S/C16H19N3O4/c1-9-13-11(19(10(2)20)15(9)22)6-8-18(13)16(23)14(21)12-5-4-7-17(12)3/h4-5,7,9,11,13H,6,8H2,1-3H3/t9-,11-,13+/m0/s1
InChIKey
SLJPLTAPFYPICG-XHVZSJERSA-N
Compound name
1-[(3aS,6S,6aR)-4-acetyl-6-methyl-5-oxo-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrol-1-yl]-2-(1-methylpyrrol-2-yl)ethane-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

317.13754 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 318.14482 175.0
[M+Na]+ 340.12676 182.7
[M-H]- 316.13026 179.9
[M+NH4]+ 335.17136 191.8
[M+K]+ 356.10070 180.7
[M+H-H2O]+ 300.13480 168.8
[M+HCOO]- 362.13574 191.1
[M+CH3COO]- 376.15139 207.7
[M+Na-2H]- 338.11221 167.6
[M]+ 317.13699 176.3
[M]- 317.13809 176.3
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.