CID 9925872

Chembl114229

Structural Information

Molecular Formula
C14H23NO5
SMILES
CC(C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)CCO)C(=O)O
InChI
InChI=1S/C14H23NO5/c1-8(2)20-12-7-11(14(18)19)6-10(4-5-16)13(12)15-9(3)17/h7-8,10,12-13,16H,4-6H2,1-3H3,(H,15,17)(H,18,19)/t10-,12+,13+/m0/s1
InChIKey
BFIKFELFDOOIHM-CYZMBNFOSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-(2-hydroxyethyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

285.15762 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 286.16490 166.3
[M+Na]+ 308.14684 170.0
[M-H]- 284.15034 166.5
[M+NH4]+ 303.19144 180.4
[M+K]+ 324.12078 168.9
[M+H-H2O]+ 268.15488 160.1
[M+HCOO]- 330.15582 182.7
[M+CH3COO]- 344.17147 201.7
[M+Na-2H]- 306.13229 163.7
[M]+ 285.15707 165.6
[M]- 285.15817 165.6
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe