CID 490530

Deacetylisorin

Structural Information

Molecular Formula
C15H20O4
SMILES
C[C@H]1C[C@@H](C2=C(C(=O)O[C@H]2[C@]3([C@H]1CCC3=O)C)C)O
InChI
InChI=1S/C15H20O4/c1-7-6-10(16)12-8(2)14(18)19-13(12)15(3)9(7)4-5-11(15)17/h7,9-10,13,16H,4-6H2,1-3H3/t7-,9-,10-,13+,15-/m0/s1
InChIKey
XQVCVGRSVCTSBD-UHEPVNHGSA-N
Compound name
(4S,6S,6aS,9aR,9bR)-4-hydroxy-3,6,9a-trimethyl-5,6,6a,7,8,9b-hexahydro-4H-azuleno[8,7-b]furan-2,9-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

264.13617 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 265.143446 157.2
[M+Na]+ 287.125388 165.2
[M-H]- 263.128894 163.7
[M+NH4]+ 282.169993 178.9
[M+K]+ 303.099328 164.6
[M+H-H2O]+ 247.133430 155.2
[M+HCOO]- 309.134371 173.0
[M+CH3COO]- 323.150021 198.0
[M+Na-2H]- 285.110836 157.5
[M]+ 264.13562142 155.1
[M]- 264.13671858 155.1
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.