CID 10696030

(22r,23r)-3.-beta.,5-.alpha.-22,23-tetrahydroxystigmanstan-6-one

Structural Information

Molecular Formula
C29H50O5
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)O)C)O)C)O)O)C(C)C
InChI
InChI=1S/C29H50O5/c1-7-19(16(2)3)26(33)25(32)17(4)21-8-9-22-20-14-24(31)29(34)15-18(30)10-13-28(29,6)23(20)11-12-27(21,22)5/h16-23,25-26,30,32-34H,7-15H2,1-6H3/t17-,18-,19-,20-,21+,22-,23-,25+,26+,27+,28+,29-/m0/s1
InChIKey
CGDORVAPKNIQBV-VGEPHDSWSA-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]-3,5-dihydroxy-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

3
References

0
Patents

478.3658 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 479.37308 221.7
[M+Na]+ 501.35502 220.7
[M-H]- 477.35852 218.4
[M+NH4]+ 496.39962 236.9
[M+K]+ 517.32896 216.8
[M+H-H2O]+ 461.36306 218.9
[M+HCOO]- 523.36400 216.9
[M+CH3COO]- 537.37965 237.0
[M+Na-2H]- 499.34047 212.5
[M]+ 478.36525 213.6
[M]- 478.36635 213.6
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.