CID 70037351

2307710-65-0

Structural Information

Molecular Formula
C14H23NO4
SMILES
CC(C)(C)OC(=O)N1C[C@@H]2CCCC[C@@H]2C1C(=O)O
InChI
InChI=1S/C14H23NO4/c1-14(2,3)19-13(18)15-8-9-6-4-5-7-10(9)11(15)12(16)17/h9-11H,4-8H2,1-3H3,(H,16,17)/t9-,10-,11?/m0/s1
InChIKey
AIBSQHAPZPSICF-QRHSGQBVSA-N
Compound name
(3aR,7aS)-2-[(2-methylpropan-2-yl)oxycarbonyl]-1,3,3a,4,5,6,7,7a-octahydroisoindole-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

269.16272 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 270.169996 164.5
[M+Na]+ 292.151938 168.7
[M-H]- 268.155444 165.3
[M+NH4]+ 287.196543 181.8
[M+K]+ 308.125878 167.4
[M+H-H2O]+ 252.159980 159.3
[M+HCOO]- 314.160921 177.0
[M+CH3COO]- 328.176571 194.4
[M+Na-2H]- 290.137386 164.0
[M]+ 269.16217142 161.9
[M]- 269.16326858 161.9
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

patents stripe