CID 10121665

11beta,17-dihydroxy-21,21-diiodo-6alpha-methylpregna-1,4-diene-3,20-dione

Structural Information

Molecular Formula
C22H28I2O4
SMILES
C[C@H]1C[C@H]2[C@@H]3CC[C@@]([C@]3(C[C@@H]([C@@H]2[C@@]4(C1=CC(=O)C=C4)C)O)C)(C(=O)C(I)I)O
InChI
InChI=1S/C22H28I2O4/c1-11-8-13-14-5-7-22(28,18(27)19(23)24)21(14,3)10-16(26)17(13)20(2)6-4-12(25)9-15(11)20/h4,6,9,11,13-14,16-17,19,26,28H,5,7-8,10H2,1-3H3/t11-,13-,14-,16-,17+,20-,21-,22-/m0/s1
InChIKey
HXECQENBKBNQCQ-XLECKLAMSA-N
Compound name
(6S,8S,9S,10R,11S,13S,14S,17R)-17-(2,2-diiodoacetyl)-11,17-dihydroxy-6,10,13-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

610.0077 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.014976 183.0
[M+Na]+ 632.996918 175.4
[M-H]- 609.000424 173.4
[M+NH4]+ 628.041523 192.5
[M+K]+ 648.970858 182.5
[M+H-H2O]+ 593.004960 172.9
[M+HCOO]- 655.005901 181.6
[M+CH3COO]- 669.021551 235.0
[M+Na-2H]- 630.982366 167.2
[M]+ 610.00715142 175.1
[M]- 610.00824858 175.1
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

patents stripe