CID 42607541

Paratocarpin b

Structural Information

Molecular Formula
C25H26O4
SMILES
CC(=CCC1=C(C=CC(=C1)/C=C/C(=O)C2=C(C3=C(C=C2)OC(C=C3)(C)C)O)O)C
InChI
InChI=1S/C25H26O4/c1-16(2)5-8-18-15-17(6-10-21(18)26)7-11-22(27)19-9-12-23-20(24(19)28)13-14-25(3,4)29-23/h5-7,9-15,26,28H,8H2,1-4H3/b11-7+
InChIKey
WRNYEZGVIHDIGH-YRNVUSSQSA-N
Compound name
(E)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)-3-[4-hydroxy-3-(3-methylbut-2-enyl)phenyl]prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

1
Patents

390.1831 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 391.19038 196.3
[M+Na]+ 413.17232 203.4
[M-H]- 389.17582 201.9
[M+NH4]+ 408.21692 208.3
[M+K]+ 429.14626 198.4
[M+H-H2O]+ 373.18036 188.6
[M+HCOO]- 435.18130 210.5
[M+CH3COO]- 449.19695 220.5
[M+Na-2H]- 411.15777 196.0
[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