CID 25324809

1035325-28-0

Structural Information

Molecular Formula
C13H21NO4
SMILES
CC(C)(C)OC(=O)NC12CCCC(C1)(C2)C(=O)O
InChI
InChI=1S/C13H21NO4/c1-11(2,3)18-10(17)14-13-6-4-5-12(7-13,8-13)9(15)16/h4-8H2,1-3H3,(H,14,17)(H,15,16)
InChIKey
VJMSCDJQBXPPAR-UHFFFAOYSA-N
Compound name
5-[(2-methylpropan-2-yl)oxycarbonylamino]bicyclo[3.1.1]heptane-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
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 177.3
[M+Na]+ 278.136278 179.3
[M-H]- 254.139784 174.0
[M+NH4]+ 273.180883 194.1
[M+K]+ 294.110218 181.6
[M+H-H2O]+ 238.144320 169.5
[M+HCOO]- 300.145261 185.8
[M+CH3COO]- 314.160911 199.6
[M+Na-2H]- 276.121726 185.6
[M]+ 255.14651142 188.3
[M]- 255.14760858 188.3
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