CID 390102

Nsc687093

Structural Information

Molecular Formula
C21H22O5
SMILES
CC1(CCC2=CC3=C(C=C2O1)OCC4C3OC5=CC(=C(C=C45)O)OC)C
InChI
InChI=1S/C21H22O5/c1-21(2)5-4-11-6-13-17(8-16(11)26-21)24-10-14-12-7-15(22)19(23-3)9-18(12)25-20(13)14/h6-9,14,20,22H,4-5,10H2,1-3H3
InChIKey
KMMFKTPQTHVHHF-UHFFFAOYSA-N
Compound name
6-methoxy-17,17-dimethyl-3,12,16-trioxapentacyclo[11.8.0.02,10.04,9.015,20]henicosa-1(13),4,6,8,14,20-hexaen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

354.14673 Da
Monoisotopic Mass

3.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.15401 180.8
[M+Na]+ 377.13595 190.1
[M-H]- 353.13945 188.6
[M+NH4]+ 372.18055 197.2
[M+K]+ 393.10989 188.8
[M+H-H2O]+ 337.14399 173.9
[M+HCOO]- 399.14493 191.3
[M+CH3COO]- 413.16058 191.6
[M+Na-2H]- 375.12140 185.8
[M]+ 354.14618 184.5
[M]- 354.14728 184.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.