CID 162901339

Schembl26642563

Structural Information

Molecular Formula
C31H50O9
SMILES
C[C@H](CC(=O)O[C@H](CCC(C)(C)O)[C@@](C)([C@H]1CC[C@@]2([C@@]1(CC[C@H]3C2=CC(=O)[C@H]4[C@@]3(C[C@@H]([C@@H](C4)O)O)C)C)O)O)O
InChI
InChI=1S/C31H50O9/c1-17(32)13-26(36)40-25(9-10-27(2,3)37)30(6,38)24-8-12-31(39)19-14-21(33)20-15-22(34)23(35)16-28(20,4)18(19)7-11-29(24,31)5/h14,17-18,20,22-25,32,34-35,37-39H,7-13,15-16H2,1-6H3/t17-,18+,20+,22-,23+,24+,25-,28-,29-,30-,31-/m1/s1
InChIKey
FCKMDUFNBYPSNI-RTYUKWHMSA-N
Compound name
[(2R,3R)-2,6-dihydroxy-6-methyl-2-[(2S,3R,5R,9R,10R,13R,14S,17S)-2,3,14-trihydroxy-10,13-dimethyl-6-oxo-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-17-yl]heptan-3-yl] (3R)-3-hydroxybutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

566.34546 Da
Monoisotopic Mass

0.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.35274 234.5
[M+Na]+ 589.33468 233.6
[M-H]- 565.33818 228.9
[M+NH4]+ 584.37928 244.8
[M+K]+ 605.30862 232.4
[M+H-H2O]+ 549.34272 234.0
[M+HCOO]- 611.34366 227.0
[M+CH3COO]- 625.35931 247.1
[M+Na-2H]- 587.32013 233.2
[M]+ 566.34491 231.7
[M]- 566.34601 231.7
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

patents stripe