CID 13870578

Fragransin c1

Structural Information

Molecular Formula
C21H26O6
SMILES
CC1C(C(OC1C2=CC(=C(C=C2)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
InChI
InChI=1S/C21H26O6/c1-11-12(2)21(14-9-17(25-4)19(23)18(10-14)26-5)27-20(11)13-6-7-15(22)16(8-13)24-3/h6-12,20-23H,1-5H3
InChIKey
KBIHHHDCLJQNHG-UHFFFAOYSA-N
Compound name
4-[5-(4-hydroxy-3-methoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

1
References

8
Patents

374.17294 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.180216 187.7
[M+Na]+ 397.162158 196.0
[M-H]- 373.165664 196.9
[M+NH4]+ 392.206763 199.9
[M+K]+ 413.136098 194.1
[M+H-H2O]+ 357.170200 180.5
[M+HCOO]- 419.171141 206.0
[M+CH3COO]- 433.186791 217.4
[M+Na-2H]- 395.147606 184.9
[M]+ 374.17239142 193.5
[M]- 374.17348858 193.5
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