CID 21574256

Isodehydrocycloxanthohumol hydrate

Structural Information

Molecular Formula
C21H22O5
SMILES
CC1(CCC2=C(C(=C(C=C2O1)OC)C(=O)/C=C/C3=CC=C(C=C3)O)O)C
InChI
InChI=1S/C21H22O5/c1-21(2)11-10-15-17(26-21)12-18(25-3)19(20(15)24)16(23)9-6-13-4-7-14(22)8-5-13/h4-9,12,22,24H,10-11H2,1-3H3/b9-6+
InChIKey
DCKAGTTYZUDEDQ-RMKNXTFCSA-N
Compound name
(E)-1-(5-hydroxy-7-methoxy-2,2-dimethyl-3,4-dihydrochromen-6-yl)-3-(4-hydroxyphenyl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

11
Patents

354.14673 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 355.154006 183.5
[M+Na]+ 377.135948 191.1
[M-H]- 353.139454 189.3
[M+NH4]+ 372.180553 197.0
[M+K]+ 393.109888 187.8
[M+H-H2O]+ 337.143990 176.0
[M+HCOO]- 399.144931 198.6
[M+CH3COO]- 413.160581 211.6
[M+Na-2H]- 375.121396 185.7
[M]+ 354.14618142 185.4
[M]- 354.14727858 185.4
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