CID 3033929

Mexrenoate potassium

Structural Information

Molecular Formula
C24H34O6
SMILES
C[C@]12CCC(=O)C=C1C[C@H]([C@@H]3[C@@H]2CC[C@]4([C@H]3CC[C@]4(CCC(=O)O)O)C)C(=O)OC
InChI
InChI=1S/C24H34O6/c1-22-8-4-15(25)12-14(22)13-16(21(28)30-3)20-17(22)5-9-23(2)18(20)6-10-24(23,29)11-7-19(26)27/h12,16-18,20,29H,4-11,13H2,1-3H3,(H,26,27)/t16-,17+,18+,20-,22+,23+,24-/m1/s1
InChIKey
JBXXREPMUABISH-RGKMBJPFSA-N
Compound name
3-[(7R,8R,9S,10R,13S,14S,17R)-17-hydroxy-7-methoxycarbonyl-10,13-dimethyl-3-oxo-2,6,7,8,9,11,12,14,15,16-decahydro-1H-cyclopenta[a]phenanthren-17-yl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

453
Patents

418.23553 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 419.24281 200.4
[M+Na]+ 441.22475 204.6
[M-H]- 417.22825 201.6
[M+NH4]+ 436.26935 219.7
[M+K]+ 457.19869 200.3
[M+H-H2O]+ 401.23279 195.8
[M+HCOO]- 463.23373 205.5
[M+CH3COO]- 477.24938 223.7
[M+Na-2H]- 439.21020 198.8
[M]+ 418.23498 197.4
[M]- 418.23608 197.4
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.