CID 16116346

Refchem:1092909

Structural Information

Molecular Formula
C20H22O4
SMILES
COC1=C2C=CC(=C1)CCCCC(=O)CCC3=CC(=C(C=C3)O)O2
InChI
InChI=1S/C20H22O4/c1-23-20-13-14-4-2-3-5-16(21)9-6-15-7-10-17(22)19(12-15)24-18(20)11-8-14/h7-8,10-13,22H,2-6,9H2,1H3
InChIKey
QUSSPXNPULRXKG-UHFFFAOYSA-N
Compound name
4-hydroxy-17-methoxy-2-oxatricyclo[13.2.2.13,7]icosa-1(17),3,5,7(20),15,18-hexaen-10-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

953
Patents

326.1518 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 327.159076 185.7
[M+Na]+ 349.141018 186.3
[M-H]- 325.144524 171.4
[M+NH4]+ 344.185623 199.4
[M+K]+ 365.114958 186.7
[M+H-H2O]+ 309.149060 185.6
[M+HCOO]- 371.150001 186.7
[M+CH3COO]- 385.165651 188.9
[M+Na-2H]- 347.126466 194.6
[M]+ 326.15125142 187.6
[M]- 326.15234858 187.6
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