CID 124709555

(3ar,7ar)-2-[(tert-butoxy)carbonyl]-octahydro-1h-isoindole-3a-carboxylic acid

Structural Information

Molecular Formula
C14H23NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCCC[C@@]2(C1)C(=O)O
InChI
InChI=1S/C14H23NO4/c1-13(2,3)19-12(18)15-8-10-6-4-5-7-14(10,9-15)11(16)17/h10H,4-9H2,1-3H3,(H,16,17)/t10-,14-/m0/s1
InChIKey
LXOAYZUYWUARHZ-HZMBPMFUSA-N
Compound name
(3aR,7aR)-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4,5,6,7,7a-hexahydro-1H-isoindole-3a-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

269.16272 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.17000 164.8
[M+Na]+ 292.15194 169.1
[M-H]- 268.15544 165.4
[M+NH4]+ 287.19654 183.8
[M+K]+ 308.12588 167.9
[M+H-H2O]+ 252.15998 160.1
[M+HCOO]- 314.16092 177.2
[M+CH3COO]- 328.17657 192.6
[M+Na-2H]- 290.13739 166.2
[M]+ 269.16217 162.1
[M]- 269.16327 162.1
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.