CID 506137

(3r,4r,5r)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid

Structural Information

Molecular Formula
C15H25N3O4
SMILES
CCC(CC)C(=O)N[C@@H]1C=C(C[C@H]([C@H]1NC(=O)C)N)C(=O)O
InChI
InChI=1S/C15H25N3O4/c1-4-9(5-2)14(20)18-12-7-10(15(21)22)6-11(16)13(12)17-8(3)19/h7,9,11-13H,4-6,16H2,1-3H3,(H,17,19)(H,18,20)(H,21,22)/t11-,12-,13-/m1/s1
InChIKey
RUXBAAFLWYBMAI-JHJVBQTASA-N
Compound name
(3R,4R,5R)-4-acetamido-5-amino-3-(2-ethylbutanoylamino)cyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

311.1845 Da
Monoisotopic Mass

-2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.19178 175.3
[M+Na]+ 334.17372 177.5
[M-H]- 310.17722 176.2
[M+NH4]+ 329.21832 187.9
[M+K]+ 350.14766 176.4
[M+H-H2O]+ 294.18176 168.2
[M+HCOO]- 356.18270 193.2
[M+CH3COO]- 370.19835 214.7
[M+Na-2H]- 332.15917 170.9
[M]+ 311.18395 171.4
[M]- 311.18505 171.4
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.