CID 6476029

(9bs)-3,7-diacetyl-4-chloro-5-[(3e,5e)-5,7-dimethyl-2-oxo-nona-3,5-dienyl]-9b-methyl-furo[3,2-h]chromene-2,8-dione

Structural Information

Molecular Formula
C27H27ClO7
SMILES
CCC(C)/C=C(\C)/C=C/C(=O)CC1=C(C2=C(C(=O)O[C@@]2(C3=C1C=C(C(=O)O3)C(=O)C)C)C(=O)C)Cl
InChI
InChI=1S/C27H27ClO7/c1-7-13(2)10-14(3)8-9-17(31)11-19-20-12-18(15(4)29)25(32)34-24(20)27(6)22(23(19)28)21(16(5)30)26(33)35-27/h8-10,12-13H,7,11H2,1-6H3/b9-8+,14-10+/t13?,27-/m0/s1
InChIKey
VRDPQYSFUWNGJB-XNGGSAMFSA-N
Compound name
(9bS)-3,7-diacetyl-4-chloro-5-[(3E,5E)-5,7-dimethyl-2-oxonona-3,5-dienyl]-9b-methylfuro[3,2-h]chromene-2,8-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

498.14453 Da
Monoisotopic Mass

3.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.15181 212.5
[M+Na]+ 521.13375 221.5
[M-H]- 497.13725 219.4
[M+NH4]+ 516.17835 224.1
[M+K]+ 537.10769 218.4
[M+H-H2O]+ 481.14179 209.0
[M+HCOO]- 543.14273 221.0
[M+CH3COO]- 557.15838 245.6
[M+Na-2H]- 519.11920 207.7
[M]+ 498.14398 224.3
[M]- 498.14508 224.3
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.