CID 3009551

3h-4,7-dioxabenzo[4,5]cyclohepta[1,2-a]naphthalen-11-ol, 3,3,5,6-tetramethyl-

Structural Information

Molecular Formula
C21H20O3
SMILES
CC1=C(C2=C(C=CC(O2)(C)C)C3=C1OC4=CC=CC(=C4C=C3)O)C
InChI
InChI=1S/C21H20O3/c1-12-13(2)20-15(10-11-21(3,4)24-20)14-8-9-16-17(22)6-5-7-18(16)23-19(12)14/h5-11,22H,1-4H3
InChIKey
CXKZYYSKVUPVLT-UHFFFAOYSA-N
Compound name
15,15,18,19-tetramethyl-2,16-dioxatetracyclo[9.8.0.03,8.012,17]nonadeca-1(11),3,5,7,9,12(17),13,18-octaen-7-ol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

320.14124 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 321.14852 174.2
[M+Na]+ 343.13046 184.7
[M-H]- 319.13396 182.9
[M+NH4]+ 338.17506 190.6
[M+K]+ 359.10440 185.4
[M+H-H2O]+ 303.13850 169.0
[M+HCOO]- 365.13944 189.5
[M+CH3COO]- 379.15509 186.1
[M+Na-2H]- 341.11591 181.3
[M]+ 320.14069 176.2
[M]- 320.14179 176.2
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.