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]+ 283.16524 165.2
[M+Na]+ 305.14718 167.8
[M-H]- 281.15068 169.2
[M+NH4]+ 300.19178 180.8
[M+K]+ 321.12112 165.9
[M+H-H2O]+ 265.15522 158.4
[M+HCOO]- 327.15616 183.6
[M+CH3COO]- 341.17181 202.1
[M+Na-2H]- 303.13263 162.2
[M]+ 282.15741 159.2
[M]- 282.15851 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

No literature data available for this compound.

Patent stripe

No patent data available for this compound.