CID 10625810

(22r,23r)-3beta-acetoxy-5alpha,22,23-trihydroxystigmastan-6-one

Structural Information

Molecular Formula
C31H52O6
SMILES
CC[C@H]([C@H]([C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@]4([C@@]3(CC[C@@H](C4)OC(=O)C)C)O)C)O)O)C(C)C
InChI
InChI=1S/C31H52O6/c1-8-21(17(2)3)28(35)27(34)18(4)23-9-10-24-22-15-26(33)31(36)16-20(37-19(5)32)11-14-30(31,7)25(22)12-13-29(23,24)6/h17-18,20-25,27-28,34-36H,8-16H2,1-7H3/t18-,20-,21-,22-,23+,24-,25-,27+,28+,29+,30+,31-/m0/s1
InChIKey
HQCKKXNLOAERQS-YDTFFYMNSA-N
Compound name
[(3S,5R,8S,9S,10R,13S,14S,17R)-17-[(2S,3R,4R,5S)-5-ethyl-3,4-dihydroxy-6-methylheptan-2-yl]-5-hydroxy-10,13-dimethyl-6-oxo-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

520.3764 Da
Monoisotopic Mass

5.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 521.38368 229.3
[M+Na]+ 543.36562 227.5
[M-H]- 519.36912 226.7
[M+NH4]+ 538.41022 243.1
[M+K]+ 559.33956 225.0
[M+H-H2O]+ 503.37366 226.5
[M+HCOO]- 565.37460 224.5
[M+CH3COO]- 579.39025 246.5
[M+Na-2H]- 541.35107 219.2
[M]+ 520.37585 223.6
[M]- 520.37695 223.6
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.