CID 162653471

Chembl4753502

Structural Information

Molecular Formula
C32H46O9
SMILES
CC(=O)OC(C)(C)/C=C/C(=O)[C@@](C)([C@H]1[C@@H](C[C@@]2([C@@]1(CC(=O)[C@@]3([C@H]2[C@H](C=C4[C@H]3CC(=O)[C@@H](C4(C)C)O)O)C)C)C)O)O
InChI
InChI=1S/C32H46O9/c1-16(33)41-27(2,3)11-10-22(37)32(9,40)25-21(36)14-29(6)24-19(34)12-17-18(13-20(35)26(39)28(17,4)5)31(24,8)23(38)15-30(25,29)7/h10-12,18-19,21,24-26,34,36,39-40H,13-15H2,1-9H3/b11-10+/t18-,19+,21-,24+,25+,26+,29+,30-,31-,32+/m1/s1
InChIKey
YXLPIHYAUVNQKP-KHUBYJRLSA-N
Compound name
[(E,6R)-6-hydroxy-2-methyl-5-oxo-6-[(3R,7S,8S,9S,10R,13R,14S,16R,17R)-3,7,16-trihydroxy-4,4,9,13,14-pentamethyl-2,11-dioxo-3,7,8,10,12,15,16,17-octahydro-1H-cyclopenta[a]phenanthren-17-yl]hept-3-en-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

574.3142 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 575.32148 227.0
[M+Na]+ 597.30342 231.4
[M-H]- 573.30692 225.2
[M+NH4]+ 592.34802 241.1
[M+K]+ 613.27736 229.4
[M+H-H2O]+ 557.31146 227.7
[M+HCOO]- 619.31240 223.7
[M+CH3COO]- 633.32805 253.9
[M+Na-2H]- 595.28887 228.2
[M]+ 574.31365 228.5
[M]- 574.31475 228.5
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.