CID 493855

Chembl81637

Structural Information

Molecular Formula
C17H30N2O4
SMILES
CCCCCCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C17H30N2O4/c1-3-4-5-6-7-8-9-23-15-11-13(17(21)22)10-14(18)16(15)19-12(2)20/h11,14-16H,3-10,18H2,1-2H3,(H,19,20)(H,21,22)/t14-,15+,16+/m0/s1
InChIKey
QPGLIZFPRZQICS-ARFHVFGLSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-octoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

326.22055 Da
Monoisotopic Mass

-0.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.22783 181.0
[M+Na]+ 349.20977 183.3
[M-H]- 325.21327 181.4
[M+NH4]+ 344.25437 193.6
[M+K]+ 365.18371 180.9
[M+H-H2O]+ 309.21781 173.6
[M+HCOO]- 371.21875 199.0
[M+CH3COO]- 385.23440 214.6
[M+Na-2H]- 347.19522 177.7
[M]+ 326.22000 180.7
[M]- 326.22110 180.7
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

No patent data available for this compound.