CID 9903460

Chembl326994

Structural Information

Molecular Formula
C14H21NO4
SMILES
CC(C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)C=C)C(=O)O
InChI
InChI=1S/C14H21NO4/c1-5-10-6-11(14(17)18)7-12(19-8(2)3)13(10)15-9(4)16/h5,7-8,10,12-13H,1,6H2,2-4H3,(H,15,16)(H,17,18)/t10-,12+,13+/m0/s1
InChIKey
LOECLHDQAPOHOZ-CYZMBNFOSA-N
Compound name
(3R,4R,5R)-4-acetamido-5-ethenyl-3-propan-2-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

2
Patents

267.14706 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 268.15434 161.5
[M+Na]+ 290.13628 166.2
[M-H]- 266.13978 163.3
[M+NH4]+ 285.18088 177.2
[M+K]+ 306.11022 164.6
[M+H-H2O]+ 250.14432 155.6
[M+HCOO]- 312.14526 179.5
[M+CH3COO]- 326.16091 201.0
[M+Na-2H]- 288.12173 159.4
[M]+ 267.14651 160.7
[M]- 267.14761 160.7
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