CID 14015411

Fragransol a

Structural Information

Molecular Formula
C21H26O6
SMILES
CC1C(OC2=C1C=C(C=C2OC)C(C(C)O)OC)C3=CC(=C(C=C3)O)OC
InChI
InChI=1S/C21H26O6/c1-11-15-8-14(20(26-5)12(2)22)10-18(25-4)21(15)27-19(11)13-6-7-16(23)17(9-13)24-3/h6-12,19-20,22-23H,1-5H3
InChIKey
DHRVKFSLKMAPEL-UHFFFAOYSA-N
Compound name
4-[5-(2-hydroxy-1-methoxypropyl)-7-methoxy-3-methyl-2,3-dihydro-1-benzofuran-2-yl]-2-methoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

26
Patents

374.17294 Da
Monoisotopic Mass

2.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 375.18022 188.8
[M+Na]+ 397.16216 195.7
[M-H]- 373.16566 195.1
[M+NH4]+ 392.20676 201.5
[M+K]+ 413.13610 194.5
[M+H-H2O]+ 357.17020 182.2
[M+HCOO]- 419.17114 204.9
[M+CH3COO]- 433.18679 217.9
[M+Na-2H]- 395.14761 186.5
[M]+ 374.17239 195.2
[M]- 374.17349 195.2
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