CID 69421477

1744-64-5

Structural Information

Molecular Formula
C22H28ClFO5
SMILES
C[C@@H]1C[C@H]2[C@@H]3C[C@@H](C4=CC(=O)C=C[C@@]4([C@]3([C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)F)C)Cl
InChI
InChI=1S/C22H28ClFO5/c1-11-6-13-14-8-16(23)15-7-12(26)4-5-19(15,2)21(14,24)17(27)9-20(13,3)22(11,29)18(28)10-25/h4-5,7,11,13-14,16-17,25,27,29H,6,8-10H2,1-3H3/t11-,13+,14+,16+,17+,19+,20+,21+,22+/m1/s1
InChIKey
CDGJSUBGFOVZMH-GQKYHHCASA-N
Compound name
(6S,8S,9R,10S,11S,13S,14S,16R,17R)-6-chloro-9-fluoro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-6,7,8,11,12,14,15,16-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

426.16092 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 427.16820 194.1
[M+Na]+ 449.15014 204.1
[M-H]- 425.15364 194.8
[M+NH4]+ 444.19474 216.3
[M+K]+ 465.12408 196.8
[M+H-H2O]+ 409.15818 191.1
[M+HCOO]- 471.15912 195.6
[M+CH3COO]- 485.17477 222.0
[M+Na-2H]- 447.13559 194.6
[M]+ 426.16037 193.0
[M]- 426.16147 193.0
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