CID 86579165

Chembl5284939

Structural Information

Molecular Formula
C28H42O6
SMILES
C[C@@H]([C@H]1[C@H](C[C@]2([C@@]1(C(=O)[C@H](C3C2=CC=C4[C@@]3(CC[C@@H](C4)O)C)O)C)O)O)[C@@H]5[C@@H](O5)[C@H](C)C(C)C
InChI
InChI=1S/C28H42O6/c1-13(2)14(3)23-24(34-23)15(4)20-19(30)12-28(33)18-8-7-16-11-17(29)9-10-26(16,5)21(18)22(31)25(32)27(20,28)6/h7-8,13-15,17,19-24,29-31,33H,9-12H2,1-6H3/t14-,15+,17+,19+,20+,21?,22+,23+,24-,26+,27+,28+/m1/s1
InChIKey
LDFXJOMAYBSKJG-HOEMGYBPSA-N
Compound name
(3S,10R,11S,13R,14S,16S,17R)-3,11,14,16-tetrahydroxy-10,13-dimethyl-17-[(1S)-1-[(2R,3S)-3-[(2R)-3-methylbutan-2-yl]oxiran-2-yl]ethyl]-2,3,4,9,11,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-12-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

474.29813 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 475.30541 207.0
[M+Na]+ 497.28735 212.7
[M-H]- 473.29085 210.3
[M+NH4]+ 492.33195 217.3
[M+K]+ 513.26129 210.0
[M+H-H2O]+ 457.29539 205.4
[M+HCOO]- 519.29633 205.7
[M+CH3COO]- 533.31198 237.8
[M+Na-2H]- 495.27280 202.8
[M]+ 474.29758 208.5
[M]- 474.29868 208.5
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.