CID 9817197

Chembl324606

Structural Information

Molecular Formula
C15H23NO4
SMILES
CC(C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)CC=C)C(=O)O
InChI
InChI=1S/C15H23NO4/c1-5-6-11-7-12(15(18)19)8-13(20-9(2)3)14(11)16-10(4)17/h5,8-9,11,13-14H,1,6-7H2,2-4H3,(H,16,17)(H,18,19)/t11-,13+,14+/m0/s1
InChIKey
TZPBMOVTLRTOJT-IACUBPJLSA-N
Compound name
(3R,4R,5S)-4-acetamido-3-propan-2-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

281.16272 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 282.17000 166.1
[M+Na]+ 304.15194 170.4
[M-H]- 280.15544 167.7
[M+NH4]+ 299.19654 181.2
[M+K]+ 320.12588 168.6
[M+H-H2O]+ 264.15998 160.0
[M+HCOO]- 326.16092 183.7
[M+CH3COO]- 340.17657 204.0
[M+Na-2H]- 302.13739 163.5
[M]+ 281.16217 165.6
[M]- 281.16327 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