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]+ 637.430976 251.5
[M+Na]+ 659.412918 251.1
[M-H]- 635.416424 248.9
[M+NH4]+ 654.457523 260.0
[M+K]+ 675.386858 248.9
[M+H-H2O]+ 619.420960 249.0
[M+HCOO]- 681.421901 240.2
[M+CH3COO]- 695.437551 263.2
[M+Na-2H]- 657.398366 246.7
[M]+ 636.42315142 247.0
[M]- 636.42424858 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.