CID 14313526

Obacunone 17-o-beta-d-glucoside

Structural Information

Molecular Formula
C32H42O13
SMILES
CC1(C2CC(=O)C3(C(C2(C=CC(=O)O1)C)CCC(C34C(O4)C(=O)O)(C)C(C5=COC=C5)OC6C(C(C(C(O6)CO)O)O)O)C)C
InChI
InChI=1S/C32H42O13/c1-28(2)18-12-19(34)31(5)17(29(18,3)9-7-20(35)44-28)6-10-30(4,32(31)25(45-32)26(39)40)24(15-8-11-41-14-15)43-27-23(38)22(37)21(36)16(13-33)42-27/h7-9,11,14,16-18,21-25,27,33,36-38H,6,10,12-13H2,1-5H3,(H,39,40)
InChIKey
MXZVBPOYCKIXHN-UHFFFAOYSA-N
Compound name
9-[furan-3-yl-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]-5,5,7a,9,11b-pentamethyl-3,7-dioxospiro[6,10,11,11a-tetrahydro-5aH-benzo[g][2]benzoxepine-8,3'-oxirane]-2'-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

14
Patents

634.2625 Da
Monoisotopic Mass

0.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.26978 232.7
[M+Na]+ 657.25172 230.6
[M+NH4]+ 652.29632 231.3
[M+K]+ 673.22566 237.4
[M-H]- 633.25522 225.6
[M+Na-2H]- 655.23717 244.7
[M]+ 634.26195 229.5
[M]- 634.26305 229.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe