CID 162661154

Chembl4778722

Structural Information

Molecular Formula
C31H46O8
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=C4[C@H]3CC(=O)OC4(C)C)C)C)C)O)O
InChI
InChI=1S/C31H46O8/c1-17(32)38-26(2,3)13-12-22(34)31(9,37)25-20(33)15-28(6)21-11-10-18-19(14-24(36)39-27(18,4)5)30(21,8)23(35)16-29(25,28)7/h10,19-21,25,33,37H,11-16H2,1-9H3/t19-,20-,21+,25+,28+,29-,30+,31+/m1/s1
InChIKey
HEOGQIJKUVAZLD-SKCDPEBHSA-N
Compound name
[(6R)-6-[(1R,2R,3aS,3bS,9aR,9bR,11aR)-2-hydroxy-3a,6,6,9b,11a-pentamethyl-8,10-dioxo-1,2,3,3b,4,9,9a,11-octahydroindeno[5,4-f]isochromen-1-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

546.3193 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 547.32658 222.1
[M+Na]+ 569.30852 226.4
[M-H]- 545.31202 223.5
[M+NH4]+ 564.35312 237.2
[M+K]+ 585.28246 225.9
[M+H-H2O]+ 529.31656 221.0
[M+HCOO]- 591.31750 221.2
[M+CH3COO]- 605.33315 251.3
[M+Na-2H]- 567.29397 224.8
[M]+ 546.31875 225.5
[M]- 546.31985 225.5
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.