CID 171117804

Turkesterone-2-o-cinnamate

Structural Information

Molecular Formula
C36H50O9
SMILES
C[C@]12C[C@H]([C@H]3C(=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)OC(=O)/C=C/C5=CC=CC=C5)C)[C@@]1(CC[C@@H]2[C@](C)([C@@H](CCC(C)(C)O)O)O)O)O
InChI
InChI=1S/C36H50O9/c1-32(2,42)15-14-29(40)35(5,43)28-13-16-36(44)23-18-24(37)22-17-25(38)27(45-30(41)12-11-21-9-7-6-8-10-21)20-33(22,3)31(23)26(39)19-34(28,36)4/h6-12,18,22,25-29,31,38-40,42-44H,13-17,19-20H2,1-5H3/b12-11+/t22-,25+,26+,27-,28-,29+,31+,33-,34+,35+,36+/m0/s1
InChIKey
QZGAWXSFLXUDMD-ZVJLAVJRSA-N
Compound name
[(2S,3R,5R,9R,10R,11R,13R,14S,17S)-3,11,14-trihydroxy-10,13-dimethyl-6-oxo-17-[(2R,3R)-2,3,6-trihydroxy-6-methylheptan-2-yl]-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-2-yl] (E)-3-phenylprop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

626.34546 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.35274 249.8
[M+Na]+ 649.33468 249.0
[M-H]- 625.33818 247.5
[M+NH4]+ 644.37928 257.3
[M+K]+ 665.30862 246.4
[M+H-H2O]+ 609.34272 246.2
[M+HCOO]- 671.34366 243.0
[M+CH3COO]- 685.35931 257.1
[M+Na-2H]- 647.32013 248.3
[M]+ 626.34491 246.3
[M]- 626.34601 246.3
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.