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
2
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]+ 300.063336 163.5
[M+Na]+ 322.045278 171.7
[M-H]- 298.048784 166.4
[M+NH4]+ 317.089883 176.8
[M+K]+ 338.019218 168.3
[M+H-H2O]+ 282.053320 157.9
[M+HCOO]- 344.054261 175.4
[M+CH3COO]- 358.069911 194.8
[M+Na-2H]- 320.030726 162.7
[M]+ 299.05551142 166.1
[M]- 299.05660858 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.