CID 505921

Chembl54479

Structural Information

Molecular Formula
C14H22N2O4
SMILES
CC(=O)N[C@@H]1[C@H](CC(=C[C@H]1OC2CCCC2)C(=O)O)N
InChI
InChI=1S/C14H22N2O4/c1-8(17)16-13-11(15)6-9(14(18)19)7-12(13)20-10-4-2-3-5-10/h7,10-13H,2-6,15H2,1H3,(H,16,17)(H,18,19)/t11-,12+,13+/m0/s1
InChIKey
UZOVWFQVJCMDDP-YNEHKIRRSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-cyclopentyloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

282.15796 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 283.165236 165.2
[M+Na]+ 305.147178 167.8
[M-H]- 281.150684 169.2
[M+NH4]+ 300.191783 180.8
[M+K]+ 321.121118 165.9
[M+H-H2O]+ 265.155220 158.4
[M+HCOO]- 327.156161 183.6
[M+CH3COO]- 341.171811 202.1
[M+Na-2H]- 303.132626 162.2
[M]+ 282.15741142 159.2
[M]- 282.15850858 159.2
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.