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]+ 611.01498 183.0
[M+Na]+ 632.99692 175.4
[M-H]- 609.00042 173.4
[M+NH4]+ 628.04152 192.5
[M+K]+ 648.97086 182.5
[M+H-H2O]+ 593.00496 172.9
[M+HCOO]- 655.00590 181.6
[M+CH3COO]- 669.02155 235.0
[M+Na-2H]- 630.98237 167.2
[M]+ 610.00715 175.1
[M]- 610.00825 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