CID 131751964

25-acetyl-6,7-didehydrofevicordin f 3-glucoside

Structural Information

Molecular Formula
C37H52O13
SMILES
CC1=C2C=CC3C4(CC(C(C4(CC(=O)C3(C2=CC(=C1OC5C(C(C(C(O5)CO)O)O)O)O)C)C)C(C)(C(/C=C/C(C)(C)OC(=O)C)O)O)O)C
InChI
InChI=1S/C37H52O13/c1-17-19-9-10-24-34(5)14-22(41)31(37(8,47)25(42)11-12-33(3,4)50-18(2)39)35(34,6)15-26(43)36(24,7)20(19)13-21(40)30(17)49-32-29(46)28(45)27(44)23(16-38)48-32/h9-13,22-25,27-29,31-32,38,40-42,44-47H,14-16H2,1-8H3/b12-11+
InChIKey
VQSXXDZNKZUVNA-VAWYXSNFSA-N
Compound name
[(E)-6-[2,16-dihydroxy-4,9,13,14-tetramethyl-11-oxo-3-[3,4,5-trihydroxy-6-(hydroxymethyl)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

704.3408 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 705.34808 241.6
[M+Na]+ 727.33002 241.8
[M+NH4]+ 722.37462 241.5
[M+K]+ 743.30396 245.8
[M-H]- 703.33352 235.2
[M+Na-2H]- 725.31547 254.4
[M]+ 704.34025 239.6
[M]- 704.34135 239.6
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.