CID 131750942

(1alpha,3beta,20s,22r,24s,25s)-pubescenin

Structural Information

Molecular Formula
C34H52O10
SMILES
CC(C1CCC2C1(CCC3C2CC=C4C3(C(CC(C4)OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C6CC7(C(O7)(C(=O)O6)C)C
InChI
InChI=1S/C34H52O10/c1-16(23-14-32(3)34(5,44-32)30(40)43-23)20-8-9-21-19-7-6-17-12-18(41-29-28(39)27(38)26(37)24(15-35)42-29)13-25(36)33(17,4)22(19)10-11-31(20,21)2/h6,16,18-29,35-39H,7-15H2,1-5H3
InChIKey
OVHWHMIFHTVFRU-UHFFFAOYSA-N
Compound name
4-[1-[1-hydroxy-10,13-dimethyl-3-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]ethyl]-1,6-dimethyl-3,7-dioxabicyclo[4.1.0]heptan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

620.356 Da
Monoisotopic Mass

3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 621.36328 237.6
[M+Na]+ 643.34522 244.2
[M+NH4]+ 638.38982 247.6
[M+K]+ 659.31916 238.2
[M-H]- 619.34872 250.0
[M+Na-2H]- 641.33067 237.6
[M]+ 620.35545 243.6
[M]- 620.35655 243.6
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.