CID 131752166

Quassinol

Structural Information

Molecular Formula
C20H24O6
SMILES
CC1CC(=O)C2(C3(C1CC4C5(C3C(O2)C(=C(C5=CC(=O)O4)C)O)C)C)O
InChI
InChI=1S/C20H24O6/c1-8-5-12(21)20(24)19(4)10(8)6-13-18(3)11(7-14(22)25-13)9(2)15(23)16(26-20)17(18)19/h7-8,10,13,16-17,23-24H,5-6H2,1-4H3
InChIKey
WKNPIBKVHHVICI-UHFFFAOYSA-N
Compound name
5,8-dihydroxy-2,9,15,17-tetramethyl-6,13-dioxapentacyclo[12.3.1.05,17.07,16.010,15]octadeca-8,10-diene-4,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

360.1573 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 361.164576 178.1
[M+Na]+ 383.146518 187.2
[M-H]- 359.150024 181.3
[M+NH4]+ 378.191123 199.6
[M+K]+ 399.120458 184.7
[M+H-H2O]+ 343.154560 172.8
[M+HCOO]- 405.155501 182.6
[M+CH3COO]- 419.171151 187.9
[M+Na-2H]- 381.131966 182.9
[M]+ 360.15675142 181.1
[M]- 360.15784858 181.1
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

patents stripe