CID 629440

Lmpk12070022

Structural Information

Molecular Formula
C21H20O4
SMILES
CC1(C=CC2=C(O1)C=CC3=C2OCC4C3OC5=C4C=CC(=C5)OC)C
InChI
InChI=1S/C21H20O4/c1-21(2)9-8-14-17(25-21)7-6-15-19(14)23-11-16-13-5-4-12(22-3)10-18(13)24-20(15)16/h4-10,16,20H,11H2,1-3H3
InChIKey
LQTXWAQTXRQFQG-UHFFFAOYSA-N
Compound name
6-methoxy-17,17-dimethyl-3,12,18-trioxapentacyclo[11.8.0.02,10.04,9.014,19]henicosa-1(13),4(9),5,7,14(19),15,20-heptaene
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

336.13617 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 337.14345 176.6
[M+Na]+ 359.12539 186.8
[M-H]- 335.12889 185.9
[M+NH4]+ 354.16999 194.3
[M+K]+ 375.09933 185.3
[M+H-H2O]+ 319.13343 169.2
[M+HCOO]- 381.13437 190.0
[M+CH3COO]- 395.15002 188.5
[M+Na-2H]- 357.11084 183.1
[M]+ 336.13562 181.4
[M]- 336.13672 181.4
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.