CID 162673285

Chembl4793868

Structural Information

Molecular Formula
C32H48O10
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)C(=O)O)C)C)C)O)O
InChI
InChI=1S/C32H48O10/c1-17(33)42-27(2,3)13-12-22(35)32(9,41)25-20(34)15-29(6)21-11-10-18(28(4,5)26(39)40)19(14-24(37)38)31(21,8)23(36)16-30(25,29)7/h10,19-21,25,34,41H,11-16H2,1-9H3,(H,37,38)(H,39,40)/t19-,20-,21+,25+,29+,30-,31+,32+/m1/s1
InChIKey
JRWYAESVJOLYCQ-FBZMDERGSA-N
Compound name
2-[(2R,3R,3aR,5aR,6R,9aS,9bS)-3-[(2R)-6-acetyloxy-2-hydroxy-6-methyl-3-oxoheptan-2-yl]-6-(carboxymethyl)-2-hydroxy-3a,5a,9b-trimethyl-5-oxo-2,3,4,6,9,9a-hexahydro-1H-cyclopenta[a]naphthalen-7-yl]-2-methylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

592.32477 Da
Monoisotopic Mass

2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 593.33205 228.1
[M+Na]+ 615.31399 228.9
[M-H]- 591.31749 225.1
[M+NH4]+ 610.35859 237.9
[M+K]+ 631.28793 230.0
[M+H-H2O]+ 575.32203 229.9
[M+HCOO]- 637.32297 225.4
[M+CH3COO]- 651.33862 255.6
[M+Na-2H]- 613.29944 229.4
[M]+ 592.32422 231.6
[M]- 592.32532 231.6
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.