CID 10432170

Hellebrigenol

Structural Information

Molecular Formula
C24H34O6
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CC[C@]5([C@@]3(CC[C@@H](C5)O)CO)O
InChI
InChI=1S/C24H34O6/c1-21-8-5-18-19(6-10-23(28)12-16(26)4-9-22(18,23)14-25)24(21,29)11-7-17(21)15-2-3-20(27)30-13-15/h2-3,13,16-19,25-26,28-29H,4-12,14H2,1H3/t16-,17+,18-,19+,21+,22-,23-,24-/m0/s1
InChIKey
ABVKNZHLRVHZSO-XHCIOXAKSA-N
Compound name
5-[(3S,5S,8R,9S,10R,13R,14S,17R)-3,5,14-trihydroxy-10-(hydroxymethyl)-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

26
Patents

418.23553 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 200.4
[M+Na]+ 441.22475 205.9
[M-H]- 417.22825 203.5
[M+NH4]+ 436.26935 218.8
[M+K]+ 457.19869 201.1
[M+H-H2O]+ 401.23279 193.6
[M+HCOO]- 463.23373 203.3
[M+CH3COO]- 477.24938 206.9
[M+Na-2H]- 439.21020 202.5
[M]+ 418.23498 194.4
[M]- 418.23608 194.4
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.