CID 150863

Delta 5-pregnenetriol

Structural Information

Molecular Formula
C21H34O3
SMILES
C[C@@H]([C@]1(CC[C@@H]2[C@@]1(CC[C@H]3[C@H]2CC=C4[C@@]3(CC[C@@H](C4)O)C)C)O)O
InChI
InChI=1S/C21H34O3/c1-13(22)21(24)11-8-18-16-5-4-14-12-15(23)6-9-19(14,2)17(16)7-10-20(18,21)3/h4,13,15-18,22-24H,5-12H2,1-3H3/t13-,15-,16+,17-,18-,19-,20-,21-/m0/s1
InChIKey
XGUQCUDPXSTKLI-PUOFRWEFSA-N
Compound name
(3S,8R,9S,10R,13S,14S,17R)-17-[(1S)-1-hydroxyethyl]-10,13-dimethyl-1,2,3,4,7,8,9,11,12,14,15,16-dodecahydrocyclopenta[a]phenanthrene-3,17-diol
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

12
References

5
Patents

334.2508 Da
Monoisotopic Mass

3.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 335.25808 185.7
[M+Na]+ 357.24002 190.2
[M-H]- 333.24352 186.1
[M+NH4]+ 352.28462 208.1
[M+K]+ 373.21396 184.2
[M+H-H2O]+ 317.24806 180.8
[M+HCOO]- 379.24900 190.5
[M+CH3COO]- 393.26465 193.0
[M+Na-2H]- 355.22547 185.2
[M]+ 334.25025 177.7
[M]- 334.25135 177.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.