CID 42607542

Paratocarpin a

Structural Information

Molecular Formula
C25H24O4
SMILES
CC1(C=CC2=C(O1)C=CC(=C2)/C=C/C(=O)C3=C(C4=C(C=C3)OC(C=C4)(C)C)O)C
InChI
InChI=1S/C25H24O4/c1-24(2)13-11-17-15-16(6-9-21(17)28-24)5-8-20(26)18-7-10-22-19(23(18)27)12-14-25(3,4)29-22/h5-15,27H,1-4H3/b8-5+
InChIKey
QGPHHWRNFMTVGA-VMPITWQZSA-N
Compound name
(E)-3-(2,2-dimethylchromen-6-yl)-1-(5-hydroxy-2,2-dimethylchromen-6-yl)prop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

388.16745 Da
Monoisotopic Mass

5.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 389.17473 195.0
[M+Na]+ 411.15667 204.0
[M-H]- 387.16017 203.6
[M+NH4]+ 406.20127 209.2
[M+K]+ 427.13061 200.9
[M+H-H2O]+ 371.16471 185.8
[M+HCOO]- 433.16565 208.6
[M+CH3COO]- 447.18130 205.0
[M+Na-2H]- 409.14212 199.5
[M]+ 388.16690 198.0
[M]- 388.16800 198.0
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.