CID 493858

Chembl81777

Structural Information

Molecular Formula
C15H24N2O4
SMILES
CC[C@H](CC=C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H24N2O4/c1-4-6-11(5-2)21-13-8-10(15(19)20)7-12(16)14(13)17-9(3)18/h4,8,11-14H,1,5-7,16H2,2-3H3,(H,17,18)(H,19,20)/t11-,12+,13-,14-/m1/s1
InChIKey
HQIVDWCSVLHHIC-XJFOESAGSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[(3R)-hex-5-en-3-yl]oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

296.1736 Da
Monoisotopic Mass

-1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 297.18088 171.1
[M+Na]+ 319.16282 174.4
[M-H]- 295.16632 172.0
[M+NH4]+ 314.20742 184.8
[M+K]+ 335.13676 172.4
[M+H-H2O]+ 279.17086 164.3
[M+HCOO]- 341.17180 189.0
[M+CH3COO]- 355.18745 208.8
[M+Na-2H]- 317.14827 167.6
[M]+ 296.17305 168.7
[M]- 296.17415 168.7
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.