CID 42607817

Abyssinone iii

Structural Information

Molecular Formula
C25H26O4
SMILES
CC(=CCC1=CC(=CC2=C1OC(C=C2)(C)C)C3CC(=O)C4=C(O3)C=C(C=C4)O)C
InChI
InChI=1S/C25H26O4/c1-15(2)5-6-16-11-18(12-17-9-10-25(3,4)29-24(16)17)22-14-21(27)20-8-7-19(26)13-23(20)28-22/h5,7-13,22,26H,6,14H2,1-4H3
InChIKey
BWSXMPVDLMJKKY-UHFFFAOYSA-N
Compound name
2-[2,2-dimethyl-8-(3-methylbut-2-enyl)chromen-6-yl]-7-hydroxy-2,3-dihydrochromen-4-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

7
Patents

390.1831 Da
Monoisotopic Mass

5.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19038 196.6
[M+Na]+ 413.17232 204.3
[M-H]- 389.17582 204.8
[M+NH4]+ 408.21692 208.9
[M+K]+ 429.14626 201.1
[M+H-H2O]+ 373.18036 187.6
[M+HCOO]- 435.18130 208.7
[M+CH3COO]- 449.19695 205.9
[M+Na-2H]- 411.15777 198.4
[M]+ 390.18255 198.1
[M]- 390.18365 198.1
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