CID 490585

Chembl298789

Structural Information

Molecular Formula
C20H26N2O4
SMILES
C[C@H]1[C@@H]2[C@H](CCN2C(=O)OCC3=CC=CC=C3)N(C1=O)C(=O)C(C)(C)C
InChI
InChI=1S/C20H26N2O4/c1-13-16-15(22(17(13)23)18(24)20(2,3)4)10-11-21(16)19(25)26-12-14-8-6-5-7-9-14/h5-9,13,15-16H,10-12H2,1-4H3/t13-,15-,16+/m0/s1
InChIKey
UTUGGFICDHIGEE-CWRNSKLLSA-N
Compound name
benzyl (3aS,6S,6aR)-4-(2,2-dimethylpropanoyl)-6-methyl-5-oxo-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

358.18927 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.19655 188.4
[M+Na]+ 381.17849 194.4
[M-H]- 357.18199 193.5
[M+NH4]+ 376.22309 203.3
[M+K]+ 397.15243 191.7
[M+H-H2O]+ 341.18653 181.7
[M+HCOO]- 403.18747 202.9
[M+CH3COO]- 417.20312 213.9
[M+Na-2H]- 379.16394 184.6
[M]+ 358.18872 189.9
[M]- 358.18982 189.9
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.