CID 131751965

25-acetyl-6,7-didehydrofevicordin f 3-[glucosyl-(1->6)-glucoside]

Structural Information

Molecular Formula
C43H62O18
SMILES
CC1=C2C=CC3C4(CC(C(C4(CC(=O)C3(C2=CC(=C1OC5C(C(C(C(O5)COC6C(C(C(C(O6)CO)O)O)O)O)O)O)O)C)C)C(C)(C(/C=C/C(C)(C)OC(=O)C)O)O)O)C
InChI
InChI=1S/C43H62O18/c1-18-20-9-10-26-40(5)14-23(47)36(43(8,56)27(48)11-12-39(3,4)61-19(2)45)41(40,6)15-28(49)42(26,7)21(20)13-22(46)35(18)60-38-34(55)32(53)30(51)25(59-38)17-57-37-33(54)31(52)29(50)24(16-44)58-37/h9-13,23-27,29-34,36-38,44,46-48,50-56H,14-17H2,1-8H3/b12-11+
InChIKey
SQETUVZNOCBWJQ-VAWYXSNFSA-N
Compound name
[(E)-6-[2,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-3-[3,4,5-trihydroxy-6-[[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxymethyl]oxan-2-yl]oxy-12,15,16,17-tetrahydro-8H-cyclopenta[a]phenanthren-17-yl]-5,6-dihydroxy-2-methylhept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

866.3936 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 867.40088 269.4
[M+Na]+ 889.38282 269.3
[M+NH4]+ 884.42742 269.6
[M+K]+ 905.35676 274.9
[M-H]- 865.38632 263.8
[M+Na-2H]- 887.36827 285.2
[M]+ 866.39305 268.1
[M]- 866.39415 268.1
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.