CID 73108380

(3b,20r,22r)-3,20,27-trihydroxy-1-oxowitha-5,24-dienolide 3-glucoside

Structural Information

Molecular Formula
C34H50O11
SMILES
CC1=C(C(=O)OC(C1)C(C)(C2CCC3C2(CCC4C3CC=C5C4(C(=O)CC(C5)OC6C(C(C(C(O6)CO)O)O)O)C)C)O)CO
InChI
InChI=1S/C34H50O11/c1-16-11-26(45-30(41)20(16)14-35)34(4,42)24-8-7-21-19-6-5-17-12-18(43-31-29(40)28(39)27(38)23(15-36)44-31)13-25(37)33(17,3)22(19)9-10-32(21,24)2/h5,18-19,21-24,26-29,31,35-36,38-40,42H,6-15H2,1-4H3
InChIKey
OJRQAQMTUKIJMK-UHFFFAOYSA-N
Compound name
2-[1-[10,13-dimethyl-1-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]-1-hydroxyethyl]-5-(hydroxymethyl)-4-methyl-2,3-dihydropyran-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

634.3353 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 635.34258 242.2
[M+Na]+ 657.32452 241.0
[M+NH4]+ 652.36912 240.6
[M+K]+ 673.29846 246.4
[M-H]- 633.32802 234.0
[M+Na-2H]- 655.30997 253.7
[M]+ 634.33475 238.7
[M]- 634.33585 238.7
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

No patent data available for this compound.