CID 9861471

Chembl113998

Structural Information

Molecular Formula
C17H27NO4
SMILES
CCC(CC)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)CC=C)C(=O)O
InChI
InChI=1S/C17H27NO4/c1-5-8-12-9-13(17(20)21)10-15(16(12)18-11(4)19)22-14(6-2)7-3/h5,10,12,14-16H,1,6-9H2,2-4H3,(H,18,19)(H,20,21)/t12-,15+,16+/m0/s1
InChIKey
QXQVYWNPLQQTFJ-APHBMKBZSA-N
Compound name
(3R,4R,5S)-4-acetamido-3-pentan-3-yloxy-5-prop-2-enylcyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

309.194 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 310.20128 175.3
[M+Na]+ 332.18322 178.6
[M-H]- 308.18672 176.4
[M+NH4]+ 327.22782 189.1
[M+K]+ 348.15716 176.4
[M+H-H2O]+ 292.19126 168.7
[M+HCOO]- 354.19220 192.2
[M+CH3COO]- 368.20785 210.0
[M+Na-2H]- 330.16867 171.6
[M]+ 309.19345 175.5
[M]- 309.19455 175.5
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