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 245.3
[M+Na]+ 675.40786 249.2
[M-H]- 651.41136 242.4
[M+NH4]+ 670.45246 246.2
[M+K]+ 691.38180 242.4
[M+H-H2O]+ 635.41590 232.4
[M+HCOO]- 697.41684 248.0
[M+CH3COO]- 711.43249 265.2
[M+Na-2H]- 673.39331 265.3
[M]+ 652.41809 249.6
[M]- 652.41919 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.