CID 480259

Chembl79908

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CCCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C13H22N2O4/c1-3-4-5-19-11-7-9(13(17)18)6-10(14)12(11)15-8(2)16/h7,10-12H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t10-,11+,12+/m0/s1
InChIKey
OZPCIPJYBDQSKH-QJPTWQEYSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-butoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

270.15796 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 271.16524 163.3
[M+Na]+ 293.14718 167.3
[M-H]- 269.15068 164.4
[M+NH4]+ 288.19178 178.2
[M+K]+ 309.12112 165.8
[M+H-H2O]+ 253.15522 156.6
[M+HCOO]- 315.15616 182.6
[M+CH3COO]- 329.17181 202.6
[M+Na-2H]- 291.13263 162.0
[M]+ 270.15741 161.5
[M]- 270.15851 161.5
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

No patent data available for this compound.