CID 171117811

Kancollosterone

Structural Information

Molecular Formula
C28H44O6
SMILES
C[C@@H]([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)[C@@H](CC(=C)C(C)CO)O
InChI
InChI=1S/C28H44O6/c1-15(16(2)14-29)10-22(30)17(3)18-7-9-28(34)20-11-23(31)21-12-24(32)25(33)13-26(21,4)19(20)6-8-27(18,28)5/h11,16-19,21-22,24-25,29-30,32-34H,1,6-10,12-14H2,2-5H3/t16?,17-,18+,19-,21-,22+,24+,25-,26+,27+,28+/m0/s1
InChIKey
PFMJDOCCGGYSCT-VIKQKXAESA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17R)-17-[(2S,3R)-3,7-dihydroxy-6-methyl-5-methylideneheptan-2-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.31378 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.32106 217.9
[M+Na]+ 499.30300 219.0
[M-H]- 475.30650 214.3
[M+NH4]+ 494.34760 232.7
[M+K]+ 515.27694 214.3
[M+H-H2O]+ 459.31104 215.4
[M+HCOO]- 521.31198 214.6
[M+CH3COO]- 535.32763 234.0
[M+Na-2H]- 497.28845 210.9
[M]+ 476.31323 211.2
[M]- 476.31433 211.2
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.