CID 5281641

1-isomangostin

Structural Information

Molecular Formula
C24H26O6
SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C4=C3OC(CC4)(C)C)O)O)OC)C
InChI
InChI=1S/C24H26O6/c1-12(2)6-7-14-19-17(11-16(26)22(14)28-5)29-18-10-15(25)13-8-9-24(3,4)30-23(13)20(18)21(19)27/h6,10-11,25-26H,7-9H2,1-5H3
InChIKey
JUHXHWKPHWGZKL-UHFFFAOYSA-N
Compound name
5,9-dihydroxy-10-methoxy-2,2-dimethyl-11-(3-methylbut-2-enyl)-3,4-dihydropyrano[2,3-a]xanthen-12-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

48
Patents

410.17294 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 411.180216 198.4
[M+Na]+ 433.162158 209.1
[M-H]- 409.165664 204.3
[M+NH4]+ 428.206763 211.0
[M+K]+ 449.136098 206.8
[M+H-H2O]+ 393.170200 190.2
[M+HCOO]- 455.171141 210.4
[M+CH3COO]- 469.186791 227.2
[M+Na-2H]- 431.147606 201.9
[M]+ 410.17239142 205.8
[M]- 410.17348858 205.8
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