CID 42607538

Paratocarpin c

Structural Information

Molecular Formula
C25H26O4
SMILES
CC(=CCC1=C(C=CC(=C1O)C(=O)/C=C/C2=CC3=C(C=C2)OC(C=C3)(C)C)O)C
InChI
InChI=1S/C25H26O4/c1-16(2)5-8-19-22(27)11-9-20(24(19)28)21(26)10-6-17-7-12-23-18(15-17)13-14-25(3,4)29-23/h5-7,9-15,27-28H,8H2,1-4H3/b10-6+
InChIKey
RJZJSZWLTLYSAY-UXBLZVDNSA-N
Compound name
(E)-1-[2,4-dihydroxy-3-(3-methylbut-2-enyl)phenyl]-3-(2,2-dimethylchromen-6-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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