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]+ 283.16524 166.3
[M+Na]+ 305.14718 169.3
[M-H]- 281.15068 169.0
[M+NH4]+ 300.19178 181.2
[M+K]+ 321.12112 169.2
[M+H-H2O]+ 265.15522 159.4
[M+HCOO]- 327.15616 185.7
[M+CH3COO]- 341.17181 207.6
[M+Na-2H]- 303.13263 164.4
[M]+ 282.15741 165.3
[M]- 282.15851 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.