CID 3056556

73806-05-0

Structural Information

Molecular Formula
C13H21NO4
SMILES
CCCCCNC(=O)C1C2CCC(C1C(=O)O)O2
InChI
InChI=1S/C13H21NO4/c1-2-3-4-7-14-12(15)10-8-5-6-9(18-8)11(10)13(16)17/h8-11H,2-7H2,1H3,(H,14,15)(H,16,17)
InChIKey
OSCLQIIMAXTJOD-UHFFFAOYSA-N
Compound name
3-(pentylcarbamoyl)-7-oxabicyclo[2.2.1]heptane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

5
Patents

255.14706 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.15434 161.8
[M+Na]+ 278.13628 166.1
[M-H]- 254.13978 163.2
[M+NH4]+ 273.18088 181.4
[M+K]+ 294.11022 165.2
[M+H-H2O]+ 238.14432 157.5
[M+HCOO]- 300.14526 179.3
[M+CH3COO]- 314.16091 195.9
[M+Na-2H]- 276.12173 161.7
[M]+ 255.14651 162.7
[M]- 255.14761 162.7
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