CID 137935310

2248272-51-5

Structural Information

Molecular Formula
C16H27NO5
SMILES
CC1(C2(CCC(O1)(CC2)CNC(=O)OC(C)(C)C)C(=O)O)C
InChI
InChI=1S/C16H27NO5/c1-13(2,3)21-12(20)17-10-15-6-8-16(9-7-15,11(18)19)14(4,5)22-15/h6-10H2,1-5H3,(H,17,20)(H,18,19)
InChIKey
RLXMCIYFQSPLPX-UHFFFAOYSA-N
Compound name
3,3-dimethyl-1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[2.2.2]octane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

313.18893 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.19621 176.8
[M+Na]+ 336.17815 180.3
[M-H]- 312.18165 172.0
[M+NH4]+ 331.22275 199.2
[M+K]+ 352.15209 180.6
[M+H-H2O]+ 296.18619 173.6
[M+HCOO]- 358.18713 182.1
[M+CH3COO]- 372.20278 209.0
[M+Na-2H]- 334.16360 188.3
[M]+ 313.18838 181.9
[M]- 313.18948 181.9
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.