CID 341188

Calabaxanthone

Structural Information

Molecular Formula
C24H24O5
SMILES
CC(=CCC1=C(C=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C=C4)(C)C)O)OC)C
InChI
InChI=1S/C24H24O5/c1-13(2)6-7-14-16(27-5)8-9-17-20(14)23(26)21-19(28-17)12-18-15(22(21)25)10-11-24(3,4)29-18/h6,8-12,25H,7H2,1-5H3
InChIKey
PLKQPRRVFTZBAE-UHFFFAOYSA-N
Compound name
5-hydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)pyrano[3,2-b]xanthen-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

57
Patents

392.16238 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.16966 194.6
[M+Na]+ 415.15160 206.2
[M-H]- 391.15510 202.1
[M+NH4]+ 410.19620 208.6
[M+K]+ 431.12554 203.6
[M+H-H2O]+ 375.15964 185.9
[M+HCOO]- 437.16058 209.6
[M+CH3COO]- 451.17623 225.1
[M+Na-2H]- 413.13705 199.8
[M]+ 392.16183 203.2
[M]- 392.16293 203.2
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