CID 162645105

Chembl4740756

Structural Information

Molecular Formula
C24H34O5
SMILES
CC(=O)[C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C4[C@H]3CC(=O)[C@H](C4(C)C)O)C)C)C)O
InChI
InChI=1S/C24H34O5/c1-12(25)19-16(27)10-22(4)17-8-7-13-14(9-15(26)20(29)21(13,2)3)24(17,6)18(28)11-23(19,22)5/h7,14,16-17,19-20,27,29H,8-11H2,1-6H3/t14-,16-,17+,19+,20-,22+,23-,24+/m1/s1
InChIKey
RKYRHTLYIGVTOJ-NITOUSFVSA-N
Compound name
(3S,8S,9R,10R,13R,14S,16R,17R)-17-acetyl-3,16-dihydroxy-4,4,9,13,14-pentamethyl-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthrene-2,11-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

402.24063 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.24791 191.1
[M+Na]+ 425.22985 199.6
[M-H]- 401.23335 193.7
[M+NH4]+ 420.27445 214.0
[M+K]+ 441.20379 194.4
[M+H-H2O]+ 385.23789 187.9
[M+HCOO]- 447.23883 197.0
[M+CH3COO]- 461.25448 225.0
[M+Na-2H]- 423.21530 190.6
[M]+ 402.24008 189.3
[M]- 402.24118 189.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.