CID 155978359

1-({[(tert-butoxy)carbonyl]amino}methyl)-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid

Structural Information

Molecular Formula
C13H21NO5
SMILES
CC(C)(C)OC(=O)NCC12CC(C1)C(CO2)C(=O)O
InChI
InChI=1S/C13H21NO5/c1-12(2,3)19-11(17)14-7-13-4-8(5-13)9(6-18-13)10(15)16/h8-9H,4-7H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
KAIDDIOIZWQXGQ-UHFFFAOYSA-N
Compound name
1-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-2-oxabicyclo[3.1.1]heptane-4-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

271.14197 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 272.14925 174.8
[M+Na]+ 294.13119 176.3
[M-H]- 270.13469 172.1
[M+NH4]+ 289.17579 188.0
[M+K]+ 310.10513 180.6
[M+H-H2O]+ 254.13923 166.2
[M+HCOO]- 316.14017 182.8
[M+CH3COO]- 330.15582 203.4
[M+Na-2H]- 292.11664 182.9
[M]+ 271.14142 187.8
[M]- 271.14252 187.8
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.