CID 97112001

Rac-(3ar,6ar)-2-[(tert-butoxy)carbonyl]-octahydrocyclopenta[c]pyrrole-3a-carboxylic acid

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCC[C@@]2(C1)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-12(2,3)18-11(17)14-7-9-5-4-6-13(9,8-14)10(15)16/h9H,4-8H2,1-3H3,(H,15,16)/t9-,13-/m0/s1
InChIKey
MNUNPDQAOUQRMY-ZANVPECISA-N
Compound name
(3aR,6aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,4,5,6,6a-hexahydrocyclopenta[c]pyrrole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

255.14706 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 161.9
[M+Na]+ 278.136278 167.4
[M-H]- 254.139784 163.2
[M+NH4]+ 273.180883 183.3
[M+K]+ 294.110218 166.5
[M+H-H2O]+ 238.144320 158.1
[M+HCOO]- 300.145261 176.9
[M+CH3COO]- 314.160911 189.5
[M+Na-2H]- 276.121726 162.5
[M]+ 255.14651142 161.0
[M]- 255.14760858 161.0
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

No patent data available for this compound.