CID 5352087

Calanone

Structural Information

Molecular Formula
C27H20O5
SMILES
CC1(C=CC2=C(C(=C3C(=C2O1)C(=CC(=O)O3)C4=CC=CC=C4)C(=O)C5=CC=CC=C5)O)C
InChI
InChI=1S/C27H20O5/c1-27(2)14-13-18-24(30)22(23(29)17-11-7-4-8-12-17)26-21(25(18)32-27)19(15-20(28)31-26)16-9-5-3-6-10-16/h3-15,30H,1-2H3
InChIKey
YIMMSKZEXWJKNU-UHFFFAOYSA-N
Compound name
6-benzoyl-5-hydroxy-2,2-dimethyl-10-phenylpyrano[2,3-f]chromen-8-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

4
Patents

424.13107 Da
Monoisotopic Mass

5.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 425.13835 204.0
[M+Na]+ 447.12029 213.6
[M-H]- 423.12379 216.1
[M+NH4]+ 442.16489 213.9
[M+K]+ 463.09423 210.6
[M+H-H2O]+ 407.12833 192.6
[M+HCOO]- 469.12927 219.3
[M+CH3COO]- 483.14492 213.8
[M+Na-2H]- 445.10574 208.4
[M]+ 424.13052 207.6
[M]- 424.13162 207.6
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