CID 118753431

Chembl3542280

Structural Information

Molecular Formula
C36H62O9
SMILES
C[C@]12CC[C@@H](C([C@@H]1CC[C@@]3([C@@H]2C[C@H]([C@H]4[C@]3(CC[C@@H]4[C@](C)(CC[C@H]5C(O5)(C)C)O)C)O)C)(C)C)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C36H62O9/c1-31(2)22-10-15-34(6)23(33(22,5)13-11-24(31)44-30-29(41)28(40)27(39)21(18-37)43-30)17-20(38)26-19(9-14-35(26,34)7)36(8,42)16-12-25-32(3,4)45-25/h19-30,37-42H,9-18H2,1-8H3/t19-,20+,21+,22-,23+,24-,25-,26-,27+,28-,29+,30-,33-,34+,35+,36-/m0/s1
InChIKey
AXCOBOCWEVCUNT-JDOJIHOHSA-N
Compound name
(2R,3R,4S,5S,6R)-2-[[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-17-[(2S)-4-[(2S)-3,3-dimethyloxiran-2-yl]-2-hydroxybutan-2-yl]-12-hydroxy-4,4,8,10,14-pentamethyl-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]-6-(hydroxymethyl)oxane-3,4,5-triol
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

638.4394 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 639.44668 235.5
[M+Na]+ 661.42862 240.5
[M+NH4]+ 656.47322 245.9
[M+K]+ 677.40256 233.7
[M-H]- 637.43212 245.5
[M+Na-2H]- 659.41407 238.2
[M]+ 638.43885 240.8
[M]- 638.43995 240.8
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.