CID 102023288

3-dehydro-6-deoxo-28-norteasterone

Structural Information

Molecular Formula
C27H46O3
SMILES
C[C@@H]([C@H]1CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC[C@@H]4[C@@]3(CCC(=O)C4)C)C)[C@H]([C@@H](CC(C)C)O)O
InChI
InChI=1S/C27H46O3/c1-16(2)14-24(29)25(30)17(3)21-8-9-22-20-7-6-18-15-19(28)10-12-26(18,4)23(20)11-13-27(21,22)5/h16-18,20-25,29-30H,6-15H2,1-5H3/t17-,18-,20-,21+,22-,23-,24+,25+,26-,27+/m0/s1
InChIKey
VNYRYHUSEXFRBX-CAVUVSGNSA-N
Compound name
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R)-3,4-dihydroxy-6-methylheptan-2-yl]-10,13-dimethyl-1,2,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

8
Patents

418.3447 Da
Monoisotopic Mass

6.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.35198 208.1
[M+Na]+ 441.33392 212.1
[M+NH4]+ 436.37852 218.0
[M+K]+ 457.30786 205.2
[M-H]- 417.33742 208.2
[M+Na-2H]- 439.31937 205.7
[M]+ 418.34415 208.5
[M]- 418.34525 208.5
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