CID 493878

Bdbm5016

Structural Information

Molecular Formula
C15H26N2O4
SMILES
CCC(CC)O[C@@H]1C=C([C@H]([C@@H]([C@H]1NC(=O)C)N)C)C(=O)O
InChI
InChI=1S/C15H26N2O4/c1-5-10(6-2)21-12-7-11(15(19)20)8(3)13(16)14(12)17-9(4)18/h7-8,10,12-14H,5-6,16H2,1-4H3,(H,17,18)(H,19,20)/t8-,12-,13+,14+/m1/s1
InChIKey
MYLKRBMLLOGEBS-NGSVMEPUSA-N
Compound name
(3R,4R,5S,6R)-4-acetamido-5-amino-6-methyl-3-pentan-3-yloxycyclohexene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

298.18927 Da
Monoisotopic Mass

-1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 299.19655 172.2
[M+Na]+ 321.17849 176.1
[M-H]- 297.18199 173.5
[M+NH4]+ 316.22309 186.2
[M+K]+ 337.15243 174.8
[M+H-H2O]+ 281.18653 165.7
[M+HCOO]- 343.18747 189.9
[M+CH3COO]- 357.20312 211.0
[M+Na-2H]- 319.16394 168.0
[M]+ 298.18872 170.9
[M]- 298.18982 170.9
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.