CID 13870433

6-deoxocastasterone

Structural Information

Molecular Formula
C28H50O4
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(C[C@H]([C@H](C4)O)O)C)C)[C@H]([C@@H]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H50O4/c1-15(2)16(3)25(31)26(32)17(4)20-9-10-21-19-8-7-18-13-23(29)24(30)14-28(18,6)22(19)11-12-27(20,21)5/h15-26,29-32H,7-14H2,1-6H3/t16-,17-,18-,19-,20+,21-,22-,23-,24+,25+,26+,27+,28-/m0/s1
InChIKey
VXBLCLVRWCLEOX-BFYSZXNBSA-N
Compound name
(2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-2-yl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthrene-2,3-diol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

19
References

94
Patents

450.3709 Da
Monoisotopic Mass

6.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 451.37818 213.3
[M+Na]+ 473.36012 215.4
[M+NH4]+ 468.40472 221.8
[M+K]+ 489.33406 210.7
[M-H]- 449.36362 211.9
[M+Na-2H]- 471.34557 208.9
[M]+ 450.37035 212.9
[M]- 450.37145 212.9
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