CID 92855825

20beta-dhb

Structural Information

Molecular Formula
C21H32O4
SMILES
C[C@]12CCC(=O)C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC[C@@H]4[C@@H](CO)O)C)O
InChI
InChI=1S/C21H32O4/c1-20-8-7-13(23)9-12(20)3-4-14-15-5-6-16(18(25)11-22)21(15,2)10-17(24)19(14)20/h9,14-19,22,24-25H,3-8,10-11H2,1-2H3/t14-,15-,16+,17-,18+,19+,20-,21-/m0/s1
InChIKey
DCMCEXCRUWBAFV-LDGASQGZSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17S)-17-[(1S)-1,2-dihydroxyethyl]-11-hydroxy-10,13-dimethyl-1,2,6,7,8,9,11,12,14,15,16,17-dodecahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

348.23007 Da
Monoisotopic Mass

1.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 349.23735 185.2
[M+Na]+ 371.21929 192.0
[M+NH4]+ 366.26389 195.7
[M+K]+ 387.19323 184.7
[M-H]- 347.22279 185.5
[M+Na-2H]- 369.20474 184.9
[M]+ 348.22952 186.2
[M]- 348.23062 186.2
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