CID 5311000

Alclometasone

Structural Information

Molecular Formula
C22H29ClO5
SMILES
C[C@@H]1C[C@H]2[C@@H]3[C@@H](CC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@]1(C(=O)CO)O)C)O)C)Cl
InChI
InChI=1S/C22H29ClO5/c1-11-6-14-18-15(23)8-12-7-13(25)4-5-20(12,2)19(18)16(26)9-21(14,3)22(11,28)17(27)10-24/h4-5,7,11,14-16,18-19,24,26,28H,6,8-10H2,1-3H3/t11-,14+,15-,16+,18-,19+,20+,21+,22+/m1/s1
InChIKey
FJXOGVLKCZQRDN-PHCHRAKRSA-N
Compound name
(7R,8S,9S,10R,11S,13S,14S,16R,17R)-7-chloro-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13,16-trimethyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
5
Annotation Hits

6
References

11913
Patents

408.17035 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 409.17763 193.3
[M+Na]+ 431.15957 201.9
[M-H]- 407.16307 194.9
[M+NH4]+ 426.20417 214.3
[M+K]+ 447.13351 194.9
[M+H-H2O]+ 391.16761 190.7
[M+HCOO]- 453.16855 195.7
[M+CH3COO]- 467.18420 219.7
[M+Na-2H]- 429.14502 192.7
[M]+ 408.16980 192.4
[M]- 408.17090 192.4
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe