CID 490594

Benzyl (3as,6s,6ar)-6-methyl-5-oxo-4-(pyrrole-1-carbonyl)-3,3a,6,6a-tetrahydro-2h-pyrrolo[3,2-b]pyrrole-1-carboxylate

Structural Information

Molecular Formula
C20H21N3O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)N4C=CC=C4
InChI
InChI=1S/C20H21N3O4/c1-14-17-16(23(18(14)24)19(25)21-10-5-6-11-21)9-12-22(17)20(26)27-13-15-7-3-2-4-8-15/h2-8,10-11,14,16-17H,9,12-13H2,1H3/t14-,16-,17+/m0/s1
InChIKey
PZMYRUIGZUTRIX-BHYGNILZSA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-5-oxo-4-(pyrrole-1-carbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

367.1532 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 368.16048 187.8
[M+Na]+ 390.14242 194.1
[M-H]- 366.14592 195.6
[M+NH4]+ 385.18702 202.1
[M+K]+ 406.11636 191.0
[M+H-H2O]+ 350.15046 179.5
[M+HCOO]- 412.15140 204.8
[M+CH3COO]- 426.16705 212.7
[M+Na-2H]- 388.12787 181.6
[M]+ 367.15265 188.7
[M]- 367.15375 188.7
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.