CID 10022050

Xanthoangelol e

Structural Information

Molecular Formula
C21H22O6
SMILES
CC(=C)C(CC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC=C(C=C2)O)OC)OO
InChI
InChI=1S/C21H22O6/c1-13(2)20(27-25)12-17-19(26-3)11-9-16(21(17)24)18(23)10-6-14-4-7-15(22)8-5-14/h4-11,20,22,24-25H,1,12H2,2-3H3/b10-6+
InChIKey
AJERVVHSERWGFL-UXBLZVDNSA-N
Compound name
(E)-1-[3-(2-hydroperoxy-3-methylbut-3-enyl)-2-hydroxy-4-methoxyphenyl]-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

9
References

98
Patents

370.14163 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.14891 186.3
[M+Na]+ 393.13085 191.4
[M-H]- 369.13435 188.9
[M+NH4]+ 388.17545 196.2
[M+K]+ 409.10479 187.5
[M+H-H2O]+ 353.13889 178.5
[M+HCOO]- 415.13983 202.4
[M+CH3COO]- 429.15548 213.0
[M+Na-2H]- 391.11630 183.1
[M]+ 370.14108 188.4
[M]- 370.14218 188.4
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