CID 3056556

N-amyl-3,6-endoxohexahydro-phthalamic acid

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

3
Patents

255.14706 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 256.154336 161.8
[M+Na]+ 278.136278 166.1
[M-H]- 254.139784 163.2
[M+NH4]+ 273.180883 181.4
[M+K]+ 294.110218 165.2
[M+H-H2O]+ 238.144320 157.5
[M+HCOO]- 300.145261 179.3
[M+CH3COO]- 314.160911 195.9
[M+Na-2H]- 276.121726 161.7
[M]+ 255.14651142 162.7
[M]- 255.14760858 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