CID 15341086

Cathasterone

Structural Information

Molecular Formula
C28H48O3
SMILES
C[C@H](C[C@@H]([C@@H](C)[C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC(=O)[C@@H]4[C@@]3(CC[C@@H](C4)O)C)C)O)C(C)C
InChI
InChI=1S/C28H48O3/c1-16(2)17(3)13-25(30)18(4)21-7-8-22-20-15-26(31)24-14-19(29)9-11-28(24,6)23(20)10-12-27(21,22)5/h16-25,29-30H,7-15H2,1-6H3/t17-,18+,19+,20+,21-,22+,23+,24-,25+,27-,28-/m1/s1
InChIKey
JSVPGVHCEQDJCZ-VGEHDTSWSA-N
Compound name
(3S,5S,8S,9S,10R,13S,14S,17R)-3-hydroxy-17-[(2S,3S,5R)-3-hydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-1,2,3,4,5,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
4
Annotation Hits

6
References

116
Patents

432.36035 Da
Monoisotopic Mass

6.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 213.5
[M+Na]+ 455.34957 213.0
[M-H]- 431.35307 213.0
[M+NH4]+ 450.39417 230.2
[M+K]+ 471.32351 208.0
[M+H-H2O]+ 415.35761 208.7
[M+HCOO]- 477.35855 212.7
[M+CH3COO]- 491.37420 233.2
[M+Na-2H]- 453.33502 204.0
[M]+ 432.35980 205.2
[M]- 432.36090 205.2
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

patents stripe