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

361
Patents

372.19366 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.20094 188.2
[M+Na]+ 395.18288 195.3
[M-H]- 371.18638 189.4
[M+NH4]+ 390.22748 209.2
[M+K]+ 411.15682 189.1
[M+H-H2O]+ 355.19092 184.0
[M+HCOO]- 417.19186 194.8
[M+CH3COO]- 431.20751 214.2
[M+Na-2H]- 393.16833 188.2
[M]+ 372.19311 183.9
[M]- 372.19421 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.