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]+ 405.227156 192.2
[M+Na]+ 427.209098 200.1
[M-H]- 403.212604 197.4
[M+NH4]+ 422.253703 209.7
[M+K]+ 443.183038 199.0
[M+H-H2O]+ 387.217140 184.9
[M+HCOO]- 449.218081 200.7
[M+CH3COO]- 463.233731 232.0
[M+Na-2H]- 425.194546 194.0
[M]+ 404.21933142 196.9
[M]- 404.22042858 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.