CID 162656498

Chembl4757613

Structural Information

Molecular Formula
C31H48O9
SMILES
CC(=O)OC(C)(C)CCC(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2CC=C([C@H]3CC(=O)O)C(C)(C)O)C)C)C)O)O
InChI
InChI=1S/C31H48O9/c1-17(32)40-26(2,3)13-12-22(34)31(9,39)25-20(33)15-28(6)21-11-10-18(27(4,5)38)19(14-24(36)37)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,38-39H,11-16H2,1-9H3,(H,36,37)/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1
InChIKey
DOKSZSLDXMZOOW-SKCDPEBHSA-N
Compound name
2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-2-hydroxy-7-(2-hydroxypropan-2-yl)-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-6-yl]acetic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

564.32983 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 565.33711 226.1
[M+Na]+ 587.31905 227.6
[M-H]- 563.32255 223.3
[M+NH4]+ 582.36365 237.4
[M+K]+ 603.29299 227.6
[M+H-H2O]+ 547.32709 227.3
[M+HCOO]- 609.32803 224.2
[M+CH3COO]- 623.34368 250.4
[M+Na-2H]- 585.30450 227.6
[M]+ 564.32928 229.0
[M]- 564.33038 229.0
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.