CID 13870574

Fragransin b2

Structural Information

Molecular Formula
C22H28O7
SMILES
CC1C(C(OC1C2=CC(=C(C(=C2)OC)O)OC)C3=CC(=C(C(=C3)OC)O)OC)C
InChI
InChI=1S/C22H28O7/c1-11-12(2)22(14-9-17(27-5)20(24)18(10-14)28-6)29-21(11)13-7-15(25-3)19(23)16(8-13)26-4/h7-12,21-24H,1-6H3
InChIKey
CAUANPLJFMVCHO-UHFFFAOYSA-N
Compound name
4-[5-(4-hydroxy-3,5-dimethoxyphenyl)-3,4-dimethyloxolan-2-yl]-2,6-dimethoxyphenol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

3
Patents

404.1835 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 405.19078 194.5
[M+Na]+ 427.17272 202.9
[M-H]- 403.17622 203.8
[M+NH4]+ 422.21732 205.5
[M+K]+ 443.14666 201.7
[M+H-H2O]+ 387.18076 187.1
[M+HCOO]- 449.18170 212.5
[M+CH3COO]- 463.19735 224.0
[M+Na-2H]- 425.15817 190.8
[M]+ 404.18295 202.5
[M]- 404.18405 202.5
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