CID 490592

Chembl296301

Structural Information

Molecular Formula
C23H30N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C4C(C4(C)C)(C)C
InChI
InChI=1S/C23H30N2O4/c1-14-17-16(25(19(14)26)20(27)18-22(2,3)23(18,4)5)11-12-24(17)21(28)29-13-15-9-7-6-8-10-15/h6-10,14,16-18H,11-13H2,1-5H3/t14-,16-,17+/m0/s1
InChIKey
BECVLUDWCYQONT-BHYGNILZSA-N
Compound name
benzyl (3aS,6S,6aR)-6-methyl-5-oxo-4-(2,2,3,3-tetramethylcyclopropanecarbonyl)-3,3a,6,6a-tetrahydro-2H-pyrrolo[3,2-b]pyrrole-1-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

398.22055 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 399.22783 196.6
[M+Na]+ 421.20977 206.0
[M-H]- 397.21327 205.3
[M+NH4]+ 416.25437 209.2
[M+K]+ 437.18371 201.5
[M+H-H2O]+ 381.21781 191.8
[M+HCOO]- 443.21875 210.8
[M+CH3COO]- 457.23440 224.6
[M+Na-2H]- 419.19522 191.8
[M]+ 398.22000 202.5
[M]- 398.22110 202.5
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.