CID 397069

Elisabatin a

Structural Information

Molecular Formula
C20H22O3
SMILES
C[C@H]1C[C@H](C2=C(C(=O)C(=O)C3=C2C1=C(C=C3C)O)C)C=C(C)C
InChI
InChI=1S/C20H22O3/c1-9(2)6-13-7-10(3)15-14(21)8-11(4)16-18(15)17(13)12(5)19(22)20(16)23/h6,8,10,13,21H,7H2,1-5H3/t10-,13+/m0/s1
InChIKey
JVQJPMIBFYBOEO-GXFFZTMASA-N
Compound name
(4S,6S)-7-hydroxy-3,6,9-trimethyl-4-(2-methylprop-1-enyl)-5,6-dihydro-4H-phenalene-1,2-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

4
Patents

310.1569 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 311.16418 171.7
[M+Na]+ 333.14612 181.1
[M-H]- 309.14962 175.6
[M+NH4]+ 328.19072 189.4
[M+K]+ 349.12006 176.0
[M+H-H2O]+ 293.15416 165.9
[M+HCOO]- 355.15510 186.2
[M+CH3COO]- 369.17075 213.3
[M+Na-2H]- 331.13157 171.0
[M]+ 310.15635 173.3
[M]- 310.15745 173.3
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

patents stripe