CID 6475612

8-acetyldechloroisochromophilone iii

Structural Information

Molecular Formula
C21H28O5
SMILES
CC[C@H](C)/C=C(\C)/C=C/C1=CC2=CC(=O)[C@]([C@@H]([C@H]2CO1)OC(=O)C)(C)O
InChI
InChI=1S/C21H28O5/c1-6-13(2)9-14(3)7-8-17-10-16-11-19(23)21(5,24)20(26-15(4)22)18(16)12-25-17/h7-11,13,18,20,24H,6,12H2,1-5H3/b8-7+,14-9+/t13-,18-,20+,21-/m0/s1
InChIKey
AYCHHMYWQIVWMV-NPHCTNCVSA-N
Compound name
[(7R,8R,8aR)-3-[(1E,3E,5S)-3,5-dimethylhepta-1,3-dienyl]-7-hydroxy-7-methyl-6-oxo-8,8a-dihydro-1H-isochromen-8-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

360.19366 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.20094 185.3
[M+Na]+ 383.18288 190.4
[M-H]- 359.18638 188.0
[M+NH4]+ 378.22748 199.3
[M+K]+ 399.15682 188.2
[M+H-H2O]+ 343.19092 179.7
[M+HCOO]- 405.19186 197.6
[M+CH3COO]- 419.20751 216.0
[M+Na-2H]- 381.16833 183.5
[M]+ 360.19311 187.1
[M]- 360.19421 187.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.