CID 493854

Chembl81953

Structural Information

Molecular Formula
C16H28N2O4
SMILES
CCCCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C16H28N2O4/c1-3-4-5-6-7-8-22-14-10-12(16(20)21)9-13(17)15(14)18-11(2)19/h10,13-15H,3-9,17H2,1-2H3,(H,18,19)(H,20,21)/t13-,14+,15+/m0/s1
InChIKey
OBZAQDJURYQWDV-RRFJBIMHSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-heptoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

312.2049 Da
Monoisotopic Mass

-0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 313.21218 176.6
[M+Na]+ 335.19412 179.4
[M-H]- 311.19762 177.2
[M+NH4]+ 330.23872 189.8
[M+K]+ 351.16806 177.2
[M+H-H2O]+ 295.20216 169.4
[M+HCOO]- 357.20310 195.0
[M+CH3COO]- 371.21875 211.6
[M+Na-2H]- 333.17957 173.8
[M]+ 312.20435 175.9
[M]- 312.20545 175.9
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.