CID 13873659

1-isomangostin hydrate

Structural Information

Molecular Formula
C24H28O7
SMILES
CC1(CCC2=C(O1)C3=C(C=C2O)OC4=C(C3=O)C(=C(C(=C4)O)OC)CCC(C)(C)O)C
InChI
InChI=1S/C24H28O7/c1-23(2,28)8-6-13-18-16(11-15(26)21(13)29-5)30-17-10-14(25)12-7-9-24(3,4)31-22(12)19(17)20(18)27/h10-11,25-26,28H,6-9H2,1-5H3
InChIKey
QEERGWNVXZILOR-UHFFFAOYSA-N
Compound name
5,9-dihydroxy-11-(3-hydroxy-3-methylbutyl)-10-methoxy-2,2-dimethyl-3,4-dihydropyrano[2,3-a]xanthen-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

2
Patents

428.1835 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 429.19078 203.4
[M+Na]+ 451.17272 213.5
[M-H]- 427.17622 208.0
[M+NH4]+ 446.21732 214.5
[M+K]+ 467.14666 212.3
[M+H-H2O]+ 411.18076 195.7
[M+HCOO]- 473.18170 213.2
[M+CH3COO]- 487.19735 228.5
[M+Na-2H]- 449.15817 209.3
[M]+ 428.18295 211.5
[M]- 428.18405 211.5
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