CID 16061345

3-dehydro-6-deoxoteasterone

Structural Information

Molecular Formula
C28H48O3
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]([C@@H](C)C(C)C)O)O
InChI
InChI=1S/C28H48O3/c1-16(2)17(3)25(30)26(31)18(4)22-9-10-23-21-8-7-19-15-20(29)11-13-27(19,5)24(21)12-14-28(22,23)6/h16-19,21-26,30-31H,7-15H2,1-6H3/t17-,18-,19-,21-,22+,23-,24-,25+,26+,27-,28+/m0/s1
InChIKey
URNVSZVQLKHKDE-WAFXAADMSA-N
Compound name
(5S,8R,9S,10S,13S,14S,17R)-17-[(2S,3R,4R,5S)-3,4-dihydroxy-5,6-dimethylheptan-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
4
Annotation Hits

2
References

27
Patents

432.36035 Da
Monoisotopic Mass

6.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 433.36763 213.8
[M+Na]+ 455.34957 212.1
[M-H]- 431.35307 213.0
[M+NH4]+ 450.39417 230.1
[M+K]+ 471.32351 207.7
[M+H-H2O]+ 415.35761 209.1
[M+HCOO]- 477.35855 212.1
[M+CH3COO]- 491.37420 232.8
[M+Na-2H]- 453.33502 203.7
[M]+ 432.35980 204.5
[M]- 432.36090 204.5
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