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]+ 639.446676 239.3
[M+Na]+ 661.428618 242.0
[M-H]- 637.432124 241.5
[M+NH4]+ 656.473223 244.5
[M+K]+ 677.402558 243.7
[M+H-H2O]+ 621.436660 239.3
[M+HCOO]- 683.437601 226.3
[M+CH3COO]- 697.453251 263.5
[M+Na-2H]- 659.414066 255.8
[M]+ 638.43885142 241.7
[M]- 638.43994858 241.7
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.