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 251.5
[M+Na]+ 659.41292 251.1
[M-H]- 635.41642 248.9
[M+NH4]+ 654.45752 260.0
[M+K]+ 675.38686 248.9
[M+H-H2O]+ 619.42096 249.0
[M+HCOO]- 681.42190 240.2
[M+CH3COO]- 695.43755 263.2
[M+Na-2H]- 657.39837 246.7
[M]+ 636.42315 247.0
[M]- 636.42425 247.0
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.