CID 5385082

Flemiculosin

Structural Information

Molecular Formula
C25H24O4
SMILES
CC1(C=CC2=C(C(=C3C(=C2O1)C=CC(O3)(C)C)C(=O)/C=C/C4=CC=CC=C4)O)C
InChI
InChI=1S/C25H24O4/c1-24(2)14-12-17-21(27)20(19(26)11-10-16-8-6-5-7-9-16)23-18(22(17)28-24)13-15-25(3,4)29-23/h5-15,27H,1-4H3/b11-10+
InChIKey
NWYOEMWUFSHXQG-ZHACJKMWSA-N
Compound name
(E)-1-(5-hydroxy-2,2,8,8-tetramethylpyrano[2,3-f]chromen-6-yl)-3-phenylprop-2-en-1-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
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

patents stripe