CID 171118653

5beta-pregnane-11beta,17alpha,20alpha,21-tetrol-3-one

Structural Information

Molecular Formula
C22H36O5
SMILES
C[C@]12CCC(=O)C[C@H]1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CCC[C@@]4([C@H](CO)O)O)C)O
InChI
InChI=1S/C22H36O5/c1-20-9-7-14(24)10-13(20)5-6-15-16-4-3-8-22(27,18(26)12-23)21(16,2)11-17(25)19(15)20/h13,15-19,23,25-27H,3-12H2,1-2H3/t13-,15+,16+,17+,18+,19-,20+,21+,22+/m1/s1
InChIKey
CICRNRSOXWLCAD-PEAQKWCRSA-N
Compound name
(4aS,4bS,5S,6aS,7R,10aS,10bS,12aR)-7-[(1S)-1,2-dihydroxyethyl]-5,7-dihydroxy-4a,6a-dimethyl-1,3,4,4b,5,6,8,9,10,10a,10b,11,12,12a-tetradecahydrochrysen-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

380.2563 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 381.26358 194.4
[M+Na]+ 403.24552 196.9
[M-H]- 379.24902 192.3
[M+NH4]+ 398.29012 212.0
[M+K]+ 419.21946 192.0
[M+H-H2O]+ 363.25356 188.8
[M+HCOO]- 425.25450 193.9
[M+CH3COO]- 439.27015 213.9
[M+Na-2H]- 401.23097 193.9
[M]+ 380.25575 184.4
[M]- 380.25685 184.4
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.