CID 505923

Chembl53768

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CCCO[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)CC)N)C(=O)O
InChI
InChI=1S/C13H22N2O4/c1-3-5-19-10-7-8(13(17)18)6-9(14)12(10)15-11(16)4-2/h7,9-10,12H,3-6,14H2,1-2H3,(H,15,16)(H,17,18)/t9-,10+,12+/m0/s1
InChIKey
JSSVBLPCZUAOLK-HOSYDEDBSA-N
Compound name
(3R,4R,5S)-5-amino-4-(propanoylamino)-3-propoxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

270.15796 Da
Monoisotopic Mass

-2.4
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

patents stripe