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]+ 653.425916 245.3
[M+Na]+ 675.407858 249.2
[M-H]- 651.411364 242.4
[M+NH4]+ 670.452463 246.2
[M+K]+ 691.381798 242.4
[M+H-H2O]+ 635.415900 232.4
[M+HCOO]- 697.416841 248.0
[M+CH3COO]- 711.432491 265.2
[M+Na-2H]- 673.393306 265.3
[M]+ 652.41809142 249.6
[M]- 652.41918858 249.6
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.