CID 6476027

Deacetylsclerotiorin

Structural Information

Molecular Formula
C19H21ClO4
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@](C(=O)C2=CO1)(C)O)Cl
InChI
InChI=1S/C19H21ClO4/c1-5-11(2)8-12(3)6-7-13-9-14-15(10-24-13)17(21)19(4,23)18(22)16(14)20/h6-11,23H,5H2,1-4H3/b7-6+,12-8+/t11-,19+/m0/s1
InChIKey
SBUBEONHXLXYBK-GFYBKASGSA-N
Compound name
(7R)-5-chloro-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methylisochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

348.11282 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.12010 176.9
[M+Na]+ 371.10204 186.0
[M-H]- 347.10554 180.9
[M+NH4]+ 366.14664 192.9
[M+K]+ 387.07598 181.1
[M+H-H2O]+ 331.11008 172.8
[M+HCOO]- 393.11102 187.9
[M+CH3COO]- 407.12667 212.0
[M+Na-2H]- 369.08749 177.1
[M]+ 348.11227 181.3
[M]- 348.11337 181.3
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.