CID 101682290

6-deoxo-28-norcastasterone

Structural Information

Molecular Formula
C27H48O4
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](CC(C)C)O)O
InChI
InChI=1S/C27H48O4/c1-15(2)12-23(29)25(31)16(3)19-8-9-20-18-7-6-17-13-22(28)24(30)14-27(17,5)21(18)10-11-26(19,20)4/h15-25,28-31H,6-14H2,1-5H3/t16-,17-,18-,19+,20-,21-,22-,23+,24+,25+,26+,27-/m0/s1
InChIKey
LCZMVUQKRUXUPG-MFGLZFITSA-N
Compound name
(2R,3S,5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-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
1
Annotation Hits

0
References

10
Patents

436.35526 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 437.36254 210.2
[M+Na]+ 459.34448 212.9
[M+NH4]+ 454.38908 219.0
[M+K]+ 475.31842 207.5
[M-H]- 435.34798 209.0
[M+Na-2H]- 457.32993 206.3
[M]+ 436.35471 209.9
[M]- 436.35581 209.9
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