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]+ 256.15434 177.3
[M+Na]+ 278.13628 179.3
[M-H]- 254.13978 174.0
[M+NH4]+ 273.18088 194.1
[M+K]+ 294.11022 181.6
[M+H-H2O]+ 238.14432 169.5
[M+HCOO]- 300.14526 185.8
[M+CH3COO]- 314.16091 199.6
[M+Na-2H]- 276.12173 185.6
[M]+ 255.14651 188.3
[M]- 255.14761 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