CID 20055344

Isoprednidene

Structural Information

Molecular Formula
C22H28O5
SMILES
C[C@]12CCC(=O)C=C1C=C[C@@H]3[C@@H]2[C@H](C[C@]4([C@H]3CC(=C)[C@@]4(C(=O)CO)O)C)O
InChI
InChI=1S/C22H28O5/c1-12-8-16-15-5-4-13-9-14(24)6-7-20(13,2)19(15)17(25)10-21(16,3)22(12,27)18(26)11-23/h4-5,9,15-17,19,23,25,27H,1,6-8,10-11H2,2-3H3/t15-,16-,17-,19+,20-,21-,22-/m0/s1
InChIKey
MAAGHJOYEMWLNT-CWNVBEKCSA-N
Compound name
(8S,9S,10R,11S,13S,14S,17R)-11,17-dihydroxy-17-(2-hydroxyacetyl)-10,13-dimethyl-16-methylidene-1,2,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

362
Patents

372.19366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.200936 188.2
[M+Na]+ 395.182878 195.3
[M-H]- 371.186384 189.4
[M+NH4]+ 390.227483 209.2
[M+K]+ 411.156818 189.1
[M+H-H2O]+ 355.190920 184.0
[M+HCOO]- 417.191861 194.8
[M+CH3COO]- 431.207511 214.2
[M+Na-2H]- 393.168326 188.2
[M]+ 372.19311142 183.9
[M]- 372.19420858 183.9
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.