CID 19985

Hellebrigenin-3-acetate

Structural Information

Molecular Formula
C26H34O7
SMILES
CC(=O)O[C@H]1CC[C@@]2(C3CC[C@@]4([C@H](CC[C@@]4(C3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)C=O
InChI
InChI=1S/C26H34O7/c1-16(28)33-18-5-10-24(15-27)20-6-9-23(2)19(17-3-4-22(29)32-14-17)8-12-26(23,31)21(20)7-11-25(24,30)13-18/h3-4,14-15,18-21,30-31H,5-13H2,1-2H3/t18-,19+,20?,21?,23+,24-,25-,26-/m0/s1
InChIKey
VIOBLZMEZRNYRR-PTGWYJJLSA-N
Compound name
[(3S,5S,10S,13R,14S,17R)-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.23044 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.23772 206.1
[M+Na]+ 481.21966 213.2
[M+NH4]+ 476.26426 217.4
[M+K]+ 497.19360 203.1
[M-H]- 457.22316 208.5
[M+Na-2H]- 479.20511 209.6
[M]+ 458.22989 208.1
[M]- 458.23099 208.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.