CID 101913095

6alpha,11beta,17alpha,20beta,21-pentahydroxypregnan-1,4-diene-3-one (m-x)

Structural Information

Molecular Formula
C21H30O6
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@@H]1CC[C@@]2([C@H](CO)O)O)C[C@@H](C4=CC(=O)C=C[C@]34C)O)O
InChI
InChI=1S/C21H30O6/c1-19-5-3-11(23)7-14(19)15(24)8-12-13-4-6-21(27,17(26)10-22)20(13,2)9-16(25)18(12)19/h3,5,7,12-13,15-18,22,24-27H,4,6,8-10H2,1-2H3/t12-,13-,15-,16-,17-,18+,19-,20-,21-/m0/s1
InChIKey
QKRMHDGBPFZEAB-CWDXWIRYSA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S,17R)-17-[(1S)-1,2-dihydroxyethyl]-6,11,17-trihydroxy-10,13-dimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

378.20422 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 379.21150 190.5
[M+Na]+ 401.19344 196.5
[M-H]- 377.19694 189.1
[M+NH4]+ 396.23804 210.0
[M+K]+ 417.16738 191.1
[M+H-H2O]+ 361.20148 187.2
[M+HCOO]- 423.20242 194.2
[M+CH3COO]- 437.21807 211.0
[M+Na-2H]- 399.17889 190.7
[M]+ 378.20367 185.6
[M]- 378.20477 185.6
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.