CID 6475613

(6ar,9r,9as)-9-acetyl-5-bromo-3-[(1e,3e,5s)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione

Structural Information

Molecular Formula
C23H27BrO5
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]3([C@@H](C2CO1)[C@@H](C(=O)O3)C(=O)C)C)Br
InChI
InChI=1S/C23H27BrO5/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/h7-10,12,17-19H,6,11H2,1-5H3/b8-7+,13-9+/t12-,17?,18-,19-,23+/m0/s1
InChIKey
BJPDUUWGUBYYMZ-HPTMPGDISA-N
Compound name
(6aR,9R,9aS)-9-acetyl-5-bromo-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-1,9,9a,9b-tetrahydrofuro[2,3-h]isochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

462.1042 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 463.11148 204.9
[M+Na]+ 485.09342 214.0
[M-H]- 461.09692 212.7
[M+NH4]+ 480.13802 220.6
[M+K]+ 501.06736 203.9
[M+H-H2O]+ 445.10146 206.0
[M+HCOO]- 507.10240 213.9
[M+CH3COO]- 521.11805 232.1
[M+Na-2H]- 483.07887 202.3
[M]+ 462.10365 225.9
[M]- 462.10475 225.9
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.