CID 6476028

(6ar)-5-chloro-3-[(1e,3e)-3,5-dimethylhepta-1,3-dienyl]-6a-methyl-furo[2,3-h]isochromene-6,8-dione

Structural Information

Molecular Formula
C21H21ClO4
SMILES
CCC(C)/C=C(\C)/C=C/C1=CC2=C(C(=O)[C@]3(C(=CC(=O)O3)C2=CO1)C)Cl
InChI
InChI=1S/C21H21ClO4/c1-5-12(2)8-13(3)6-7-14-9-15-16(11-25-14)17-10-18(23)26-21(17,4)20(24)19(15)22/h6-12H,5H2,1-4H3/b7-6+,13-8+/t12?,21-/m1/s1
InChIKey
BALOPDAVOSIOEA-VJJWCHIUSA-N
Compound name
(6aR)-5-chloro-3-[(1E,3E)-3,5-dimethylhepta-1,3-dienyl]-6a-methylfuro[2,3-h]isochromene-6,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

372.11282 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.12010 187.6
[M+Na]+ 395.10204 197.5
[M-H]- 371.10554 194.3
[M+NH4]+ 390.14664 204.6
[M+K]+ 411.07598 193.0
[M+H-H2O]+ 355.11008 183.3
[M+HCOO]- 417.11102 198.6
[M+CH3COO]- 431.12667 218.2
[M+Na-2H]- 393.08749 187.8
[M]+ 372.11227 194.3
[M]- 372.11337 194.3
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

No patent data available for this compound.