CID 5311412

Rimexolone

Structural Information

Molecular Formula
C24H34O3
SMILES
CCC(=O)[C@]1([C@@H](C[C@@H]2[C@@]1(C[C@@H]([C@H]3[C@H]2CCC4=CC(=O)C=C[C@]34C)O)C)C)C
InChI
InChI=1S/C24H34O3/c1-6-20(27)24(5)14(2)11-18-17-8-7-15-12-16(25)9-10-22(15,3)21(17)19(26)13-23(18,24)4/h9-10,12,14,17-19,21,26H,6-8,11,13H2,1-5H3/t14-,17+,18+,19+,21-,22+,23+,24-/m1/s1
InChIKey
QTTRZHGPGKRAFB-OOKHYKNYSA-N
Compound name
(8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-17-propanoyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-one
Related CIDs

2D Structure

compound 2d structure
6
Annotation Hits

58
References

11864
Patents

370.2508 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 371.25808 190.7
[M+Na]+ 393.24002 197.7
[M-H]- 369.24352 194.3
[M+NH4]+ 388.28462 213.4
[M+K]+ 409.21396 191.7
[M+H-H2O]+ 353.24806 185.2
[M+HCOO]- 415.24900 199.2
[M+CH3COO]- 429.26465 220.4
[M+Na-2H]- 391.22547 189.5
[M]+ 370.25025 187.8
[M]- 370.25135 187.8
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.