CID 5925916

Pedicellin

Structural Information

Molecular Formula
C20H22O6
SMILES
COC1=C(C(=C(C(=C1OC)OC)OC)OC)C(=O)/C=C/C2=CC=CC=C2
InChI
InChI=1S/C20H22O6/c1-22-16-15(14(21)12-11-13-9-7-6-8-10-13)17(23-2)19(25-4)20(26-5)18(16)24-3/h6-12H,1-5H3/b12-11+
InChIKey
BHTMJPHRPUKDBL-VAWYXSNFSA-N
Compound name
(E)-1-(2,3,4,5,6-pentamethoxyphenyl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

358.14163 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 359.14891 181.7
[M+Na]+ 381.13085 189.9
[M-H]- 357.13435 189.0
[M+NH4]+ 376.17545 194.9
[M+K]+ 397.10479 188.1
[M+H-H2O]+ 341.13889 173.1
[M+HCOO]- 403.13983 204.6
[M+CH3COO]- 417.15548 217.0
[M+Na-2H]- 379.11630 182.2
[M]+ 358.14108 191.4
[M]- 358.14218 191.4
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