CID 10048103

Mangostanol

Structural Information

Molecular Formula
C24H26O7
SMILES
CC(=CCC1=C(C(=CC2=C1C(=O)C3=C(C4=C(C=C3O2)OC(C(C4)O)(C)C)O)O)OC)C
InChI
InChI=1S/C24H26O7/c1-11(2)6-7-12-19-16(9-14(25)23(12)29-5)30-17-10-15-13(21(27)20(17)22(19)28)8-18(26)24(3,4)31-15/h6,9-10,18,25-27H,7-8H2,1-5H3
InChIKey
KCMPFWGUVNEDHW-UHFFFAOYSA-N
Compound name
3,5,9-trihydroxy-8-methoxy-2,2-dimethyl-7-(3-methylbut-2-enyl)-3,4-dihydropyrano[3,2-b]xanthen-6-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

86
Patents

426.16785 Da
Monoisotopic Mass

4.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.17513 201.7
[M+Na]+ 449.15707 212.5
[M-H]- 425.16057 206.6
[M+NH4]+ 444.20167 213.1
[M+K]+ 465.13101 210.6
[M+H-H2O]+ 409.16511 193.9
[M+HCOO]- 471.16605 212.3
[M+CH3COO]- 485.18170 229.2
[M+Na-2H]- 447.14252 204.5
[M]+ 426.16730 209.4
[M]- 426.16840 209.4
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