CID 16051942

Dsstox_gsid_45474

Structural Information

Molecular Formula
C23H32O4
SMILES
C[C@@H]1C[C@H]2[C@@H]3CCC4=CC(=O)C=C[C@@]4([C@H]3[C@H](C[C@@]2([C@@]1(C)C(=O)OC)C)O)C
InChI
InChI=1S/C23H32O4/c1-13-10-17-16-7-6-14-11-15(24)8-9-21(14,2)19(16)18(25)12-22(17,3)23(13,4)20(26)27-5/h8-9,11,13,16-19,25H,6-7,10,12H2,1-5H3/t13-,16+,17+,18+,19-,21+,22+,23-/m1/s1
InChIKey
HJPMTDNGLRNDJA-ZVXCBTRXSA-N
Compound name
methyl (8S,9S,10R,11S,13S,14S,16R,17S)-11-hydroxy-10,13,16,17-tetramethyl-3-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthrene-17-carboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

50
References

13830
Patents

372.23007 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 373.23735 189.4
[M+Na]+ 395.21929 196.9
[M-H]- 371.22279 193.3
[M+NH4]+ 390.26389 212.1
[M+K]+ 411.19323 191.7
[M+H-H2O]+ 355.22733 184.2
[M+HCOO]- 417.22827 198.5
[M+CH3COO]- 431.24392 219.1
[M+Na-2H]- 393.20474 189.2
[M]+ 372.22952 187.8
[M]- 372.23062 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.