CID 118753418

Chembl3542263

Structural Information

Molecular Formula
C36H60O9
SMILES
C/C(=C\CC[C@@](C)([C@H]1CC[C@@]2([C@@H]1[C@@H](C[C@H]3[C@]2(CC[C@@H]4[C@@]3(CC[C@@H](C4(C)C)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)CO)O)O)O)C)C)O)C)O)/C=O
InChI
InChI=1S/C36H60O9/c1-20(18-37)9-8-13-36(7,43)21-10-15-35(6)27(21)22(39)17-25-33(4)14-12-26(32(2,3)24(33)11-16-34(25,35)5)45-31-30(42)29(41)28(40)23(19-38)44-31/h9,18,21-31,38-43H,8,10-17,19H2,1-7H3/b20-9+/t21-,22+,23+,24-,25+,26-,27-,28+,29-,30+,31-,33-,34+,35+,36-/m0/s1
InChIKey
HVTKYGRXZLMFIX-QPBBTJJSSA-N
Compound name
(E,6S)-6-hydroxy-6-[(3S,5R,8R,9R,10R,12R,13R,14R,17S)-12-hydroxy-4,4,8,10,14-pentamethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-2,3,5,6,7,9,11,12,13,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2-methylhept-2-enal
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

636.4237 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 637.43098 241.7
[M+Na]+ 659.41292 242.0
[M+NH4]+ 654.45752 248.5
[M+K]+ 675.38686 235.7
[M-H]- 635.41642 239.9
[M+Na-2H]- 657.39837 238.3
[M]+ 636.42315 241.1
[M]- 636.42425 241.1
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.