CID 254631

Pregnanetriolone

Structural Information

Molecular Formula
C21H34O4
SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC(=O)[C@H]3[C@H]2CC[C@H]4[C@@]3(CC[C@H](C4)O)C)C)O)O
InChI
InChI=1S/C21H34O4/c1-12(22)21(25)9-7-16-15-5-4-13-10-14(23)6-8-19(13,2)18(15)17(24)11-20(16,21)3/h12-16,18,22-23,25H,4-11H2,1-3H3/t12-,13+,14+,15-,16-,18+,19-,20-,21-/m0/s1
InChIKey
WKFXHNDWEHDGQD-ZQRGSSBZSA-N
Compound name
(3R,5R,8S,9S,10S,13S,14S,17R)-3,17-dihydroxy-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,12,14,15,16-dodecahydro-1H-cyclopenta[a]phenanthren-11-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

21
References

10
Patents

350.2457 Da
Monoisotopic Mass

2.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 351.25298 185.8
[M+Na]+ 373.23492 191.7
[M+NH4]+ 368.27952 197.6
[M+K]+ 389.20886 183.0
[M-H]- 349.23842 185.9
[M+Na-2H]- 371.22037 186.3
[M]+ 350.24515 186.7
[M]- 350.24625 186.7
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