CID 14282633

Helihumulone

Structural Information

Molecular Formula
C26H32O5
SMILES
CC(=CCC1=C(C(C(=O)C(=C1O)C(=O)CCC2=CC=CC=C2)(CC=C(C)C)OC)O)C
InChI
InChI=1S/C26H32O5/c1-17(2)11-13-20-23(28)22(21(27)14-12-19-9-7-6-8-10-19)25(30)26(31-5,24(20)29)16-15-18(3)4/h6-11,15,28-29H,12-14,16H2,1-5H3
InChIKey
IRPIRROHIISGKY-UHFFFAOYSA-N
Compound name
3,5-dihydroxy-6-methoxy-4,6-bis(3-methylbut-2-enyl)-2-(3-phenylpropanoyl)cyclohexa-2,4-dien-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

424.22498 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.23226 202.5
[M+Na]+ 447.21420 207.4
[M-H]- 423.21770 205.9
[M+NH4]+ 442.25880 213.4
[M+K]+ 463.18814 202.7
[M+H-H2O]+ 407.22224 195.5
[M+HCOO]- 469.22318 217.1
[M+CH3COO]- 483.23883 227.5
[M+Na-2H]- 445.19965 197.3
[M]+ 424.22443 205.5
[M]- 424.22553 205.5
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

No patent data available for this compound.