CID 118753432

Chembl3542282

Structural Information

Molecular Formula
C36H60O10
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)O
InChI
InChI=1S/C36H60O10/c1-19(30(42)43)9-8-13-36(7,44)20-10-15-35(6)26(20)21(38)17-24-33(4)14-12-25(32(2,3)23(33)11-16-34(24,35)5)46-31-29(41)28(40)27(39)22(18-37)45-31/h9,20-29,31,37-41,44H,8,10-18H2,1-7H3,(H,42,43)/b19-9-/t20-,21+,22+,23-,24+,25-,26-,27+,28-,29+,31-,33-,34+,35+,36-/m0/s1
InChIKey
OWCCERRCKVKBMO-VKYGUUGKSA-N
Compound name
(Z,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-enoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

652.41864 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 653.42592 241.2
[M+Na]+ 675.40786 240.1
[M+NH4]+ 670.45246 246.9
[M+K]+ 691.38180 244.0
[M-H]- 651.41136 238.2
[M+Na-2H]- 673.39331 252.2
[M]+ 652.41809 239.9
[M]- 652.41919 239.9
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.