CID 125449483

Rac-tert-butyl (3ar,6as)-3a-methyl-octahydropyrrolo[3,4-c]pyrrole-2-carboxylate

Structural Information

Molecular Formula
C12H22N2O2
SMILES
C[C@]12CNC[C@H]1CN(C2)C(=O)OC(C)(C)C
InChI
InChI=1S/C12H22N2O2/c1-11(2,3)16-10(15)14-6-9-5-13-7-12(9,4)8-14/h9,13H,5-8H2,1-4H3/t9-,12+/m0/s1
InChIKey
ZWRPWJNRJXPIGA-JOYOIKCWSA-N
Compound name
tert-butyl (3aR,6aS)-3a-methyl-1,2,3,4,6,6a-hexahydropyrrolo[3,4-c]pyrrole-5-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

226.16812 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 227.17540 157.4
[M+Na]+ 249.15734 163.6
[M-H]- 225.16084 157.5
[M+NH4]+ 244.20194 179.0
[M+K]+ 265.13128 161.9
[M+H-H2O]+ 209.16538 152.3
[M+HCOO]- 271.16632 171.9
[M+CH3COO]- 285.18197 185.1
[M+Na-2H]- 247.14279 158.9
[M]+ 226.16757 155.0
[M]- 226.16867 155.0
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

patents stripe