CID 480261

Bdbm4992

Structural Information

Molecular Formula
C13H22N2O4
SMILES
CC[C@@H](C)O[C@@H]1C=C(C[C@@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C13H22N2O4/c1-4-7(2)19-11-6-9(13(17)18)5-10(14)12(11)15-8(3)16/h6-7,10-12H,4-5,14H2,1-3H3,(H,15,16)(H,17,18)/t7-,10+,11-,12-/m1/s1
InChIKey
SNPFQPYAZIIERE-UYZPKGHCSA-N
Compound name
(3R,4R,5S)-4-acetamido-5-amino-3-[(2R)-butan-2-yl]oxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

0
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 163.5
[M+Na]+ 293.14718 167.4
[M-H]- 269.15068 164.8
[M+NH4]+ 288.19178 178.4
[M+K]+ 309.12112 166.5
[M+H-H2O]+ 253.15522 157.1
[M+HCOO]- 315.15616 181.9
[M+CH3COO]- 329.17181 203.6
[M+Na-2H]- 291.13263 161.0
[M]+ 270.15741 161.1
[M]- 270.15851 161.1
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.