CID 85102744

1alpha-o-methylquassin

Structural Information

Molecular Formula
C23H32O6
SMILES
CC1C=C(C(C2(C1CC3C4(C2C(=O)C(=C(C4CC(=O)O3)C)OC)C)C)OC)OC
InChI
InChI=1S/C23H32O6/c1-11-8-15(26-5)21(28-7)23(4)13(11)9-16-22(3)14(10-17(24)29-16)12(2)19(27-6)18(25)20(22)23/h8,11,13-14,16,20-21H,9-10H2,1-7H3
InChIKey
YHEQIRIWAKHQFI-UHFFFAOYSA-N
Compound name
3,4,15-trimethoxy-2,6,14,17-tetramethyl-10-oxatetracyclo[7.7.1.02,7.013,17]heptadeca-4,14-diene-11,16-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

404.21988 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.22716 192.2
[M+Na]+ 427.20910 200.1
[M-H]- 403.21260 197.4
[M+NH4]+ 422.25370 209.7
[M+K]+ 443.18304 199.0
[M+H-H2O]+ 387.21714 184.9
[M+HCOO]- 449.21808 200.7
[M+CH3COO]- 463.23373 232.0
[M+Na-2H]- 425.19455 194.0
[M]+ 404.21933 196.9
[M]- 404.22043 196.9
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.