CID 145994623

Leptazoline a

Structural Information

Molecular Formula
C13H14ClNO5
SMILES
C[C@H]1[C@@H](N=C(O1)C2=C(C=CC(=C2)Cl)O)[C@@H](CC(=O)O)O
InChI
InChI=1S/C13H14ClNO5/c1-6-12(10(17)5-11(18)19)15-13(20-6)8-4-7(14)2-3-9(8)16/h2-4,6,10,12,16-17H,5H2,1H3,(H,18,19)/t6-,10+,12+/m0/s1
InChIKey
ZFAIHGMUJXZHDW-ISROVCFRSA-N
Compound name
(3R)-3-[(4S,5S)-2-(5-chloro-2-hydroxyphenyl)-5-methyl-4,5-dihydro-1,3-oxazol-4-yl]-3-hydroxypropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

299.05606 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 300.06334 163.5
[M+Na]+ 322.04528 171.7
[M-H]- 298.04878 166.4
[M+NH4]+ 317.08988 176.8
[M+K]+ 338.01922 168.3
[M+H-H2O]+ 282.05332 157.9
[M+HCOO]- 344.05426 175.4
[M+CH3COO]- 358.06991 194.8
[M+Na-2H]- 320.03073 162.7
[M]+ 299.05551 166.1
[M]- 299.05661 166.1
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.