CID 92043769

Hellebrigeninmonoacetat [german]

Structural Information

Molecular Formula
C26H36O7
SMILES
CC(=O)O[C@H]1CC[C@@]2([C@H]3CC[C@@]4([C@H](CC[C@@]4([C@@H]3CC[C@@]2(C1)O)O)C5=COC(=O)C=C5)C)CO
InChI
InChI=1S/C26H36O7/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/h3-4,14,18-21,27,30-31H,5-13,15H2,1-2H3/t18-,19+,20-,21+,23+,24-,25-,26-/m0/s1
InChIKey
GBSYMBLHPNJBLH-XDFZRXKSSA-N
Compound name
[(3S,5S,8R,9S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-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

460.2461 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 461.25338 209.2
[M+Na]+ 483.23532 213.8
[M-H]- 459.23882 213.0
[M+NH4]+ 478.27992 226.2
[M+K]+ 499.20926 210.4
[M+H-H2O]+ 443.24336 202.2
[M+HCOO]- 505.24430 212.0
[M+CH3COO]- 519.25995 215.2
[M+Na-2H]- 481.22077 210.2
[M]+ 460.24555 205.5
[M]- 460.24665 205.5
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.