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
4
Annotation Hits

100
References

688
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 144.0
[M+Na]+ 233.06068 153.3
[M-H]- 209.06418 147.0
[M+NH4]+ 228.10528 167.1
[M+K]+ 249.03462 149.5
[M+H-H2O]+ 193.06872 140.8
[M+HCOO]- 255.06966 160.3
[M+CH3COO]- 269.08531 183.6
[M+Na-2H]- 231.04613 142.9
[M]+ 210.07091 146.0
[M]- 210.07201 146.0
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