CID 9883272

Chembl324039

Structural Information

Molecular Formula
C15H23NO6
SMILES
CC(C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)CC(=O)OC)C(=O)O
InChI
InChI=1S/C15H23NO6/c1-8(2)22-12-6-11(15(19)20)5-10(7-13(18)21-4)14(12)16-9(3)17/h6,8,10,12,14H,5,7H2,1-4H3,(H,16,17)(H,19,20)/t10-,12-,14-/m1/s1
InChIKey
MVNZFISNRKXZSZ-MPKXVKKWSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-(2-methoxy-2-oxoethyl)-3-propan-2-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

313.15253 Da
Monoisotopic Mass

0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.15981 170.8
[M+Na]+ 336.14175 174.5
[M-H]- 312.14525 172.4
[M+NH4]+ 331.18635 184.3
[M+K]+ 352.11569 174.7
[M+H-H2O]+ 296.14979 164.4
[M+HCOO]- 358.15073 187.8
[M+CH3COO]- 372.16638 208.8
[M+Na-2H]- 334.12720 167.3
[M]+ 313.15198 172.5
[M]- 313.15308 172.5
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