CID 478612

(6ar,9r,9ar)-9-acetyl-5-chloro-3-[(5s)-3,5-dimethylheptyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione

Structural Information

Molecular Formula
C23H29ClO5
SMILES
CC[C@H](C)CC(C)CCC1=CC2=C(C(=O)[C@]3([C@@H](C2=CO1)[C@@H](C(=O)O3)C(=O)C)C)Cl
InChI
InChI=1S/C23H29ClO5/c1-6-12(2)9-13(3)7-8-15-10-16-17(11-28-15)19-18(14(4)25)22(27)29-23(19,5)21(26)20(16)24/h10-13,18-19H,6-9H2,1-5H3/t12-,13?,18-,19-,23+/m0/s1
InChIKey
RJLFEUYYYPSKAL-BCSHZVCLSA-N
Compound name
(6aR,9R,9aR)-9-acetyl-5-chloro-3-[(5S)-3,5-dimethylheptyl]-6a-methyl-9,9a-dihydrofuro[2,3-h]isochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

420.17035 Da
Monoisotopic Mass

4.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 421.17763 199.9
[M+Na]+ 443.15957 207.7
[M-H]- 419.16307 206.0
[M+NH4]+ 438.20417 214.8
[M+K]+ 459.13351 204.9
[M+H-H2O]+ 403.16761 195.9
[M+HCOO]- 465.16855 207.6
[M+CH3COO]- 479.18420 230.9
[M+Na-2H]- 441.14502 196.9
[M]+ 420.16980 208.0
[M]- 420.17090 208.0
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

No patent data available for this compound.