CID 5495927

Mangostenol

Structural Information

Molecular Formula
C24H26O7
SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(O2)C=C(C(=C3O)CC(C(=C)C)O)O)O)OC)C
InChI
InChI=1S/C24H26O7/c1-11(2)6-7-13-20-18(10-17(27)24(13)30-5)31-19-9-16(26)14(8-15(25)12(3)4)22(28)21(19)23(20)29/h6,9-10,15,25-28H,3,7-8H2,1-2,4-5H3
InChIKey
ATOPEAUOJODWMN-UHFFFAOYSA-N
Compound name
1,3,6-trihydroxy-2-(2-hydroxy-3-methylbut-3-enyl)-7-methoxy-8-(3-methylbut-2-enyl)xanthen-9-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

47
Patents

426.16785 Da
Monoisotopic Mass

5.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17513 201.0
[M+Na]+ 449.15707 209.5
[M-H]- 425.16057 202.9
[M+NH4]+ 444.20167 209.7
[M+K]+ 465.13101 206.4
[M+H-H2O]+ 409.16511 193.9
[M+HCOO]- 471.16605 212.7
[M+CH3COO]- 485.18170 228.1
[M+Na-2H]- 447.14252 198.9
[M]+ 426.16730 207.6
[M]- 426.16840 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