CID 135403829

Thiolactomycin

Structural Information

Molecular Formula
C11H14O2S
SMILES
CC1=C([C@@](SC1=O)(C)/C=C(\C)/C=C)O
InChI
InChI=1S/C11H14O2S/c1-5-7(2)6-11(4)9(12)8(3)10(13)14-11/h5-6,12H,1H2,2-4H3/b7-6+/t11-/m1/s1
InChIKey
SYQNUQSGEWNWKV-XUIVZRPNSA-N
Compound name
(5R)-4-hydroxy-3,5-dimethyl-5-[(1E)-2-methylbuta-1,3-dienyl]thiophen-2-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

99
References

586
Patents

210.07146 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 211.07874 149.7
[M+Na]+ 233.06068 159.1
[M+NH4]+ 228.10528 158.5
[M+K]+ 249.03462 151.7
[M-H]- 209.06418 149.6
[M+Na-2H]- 231.04613 153.0
[M]+ 210.07091 151.4
[M]- 210.07201 151.4
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

patents stripe