CID 490478

(4r,5r)-4-acetamido-5-(diethylcarbamoyl)cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C14H22N2O4
SMILES
CCN(CC)C(=O)[C@@H]1CC(=CC[C@H]1NC(=O)C)C(=O)O
InChI
InChI=1S/C14H22N2O4/c1-4-16(5-2)13(18)11-8-10(14(19)20)6-7-12(11)15-9(3)17/h6,11-12H,4-5,7-8H2,1-3H3,(H,15,17)(H,19,20)/t11-,12-/m1/s1
InChIKey
DBWOURQFOYQAEX-VXGBXAGGSA-N
Compound name
(4R,5R)-4-acetamido-5-(diethylcarbamoyl)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

282.15796 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.165236 166.3
[M+Na]+ 305.147178 169.3
[M-H]- 281.150684 169.0
[M+NH4]+ 300.191783 181.2
[M+K]+ 321.121118 169.2
[M+H-H2O]+ 265.155220 159.4
[M+HCOO]- 327.156161 185.7
[M+CH3COO]- 341.171811 207.6
[M+Na-2H]- 303.132626 164.4
[M]+ 282.15741142 165.3
[M]- 282.15850858 165.3
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

No patent data available for this compound.