CID 193396

7,26-dhxyclso

Structural Information

Molecular Formula
C27H44O3
SMILES
C[C@H](CCCC(C)CO)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2[C@@H](CC4=CC(=O)CC[C@]34C)O)C
InChI
InChI=1S/C27H44O3/c1-17(16-28)6-5-7-18(2)21-8-9-22-25-23(11-13-27(21,22)4)26(3)12-10-20(29)14-19(26)15-24(25)30/h14,17-18,21-25,28,30H,5-13,15-16H2,1-4H3/t17?,18-,21-,22+,23+,24-,25+,26+,27-/m1/s1
InChIKey
KVJVJJWIEXCECB-GWUAJDSISA-N
Compound name
(7R,8S,9S,10R,13R,14S,17R)-7-hydroxy-17-[(2R)-7-hydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

3
References

40
Patents

416.32904 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 417.336316 209.3
[M+Na]+ 439.318258 210.8
[M-H]- 415.321764 209.5
[M+NH4]+ 434.362863 226.9
[M+K]+ 455.292198 204.5
[M+H-H2O]+ 399.326300 203.4
[M+HCOO]- 461.327241 212.4
[M+CH3COO]- 475.342891 227.9
[M+Na-2H]- 437.303706 203.2
[M]+ 416.32849142 203.2
[M]- 416.32958858 203.2
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.