CID 101603273

Refchem:910329

Structural Information

Molecular Formula
C32H50O8
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[C@@H](C4(C)C)O)CO)C)C)O)O
InChI
InChI=1S/C32H50O8/c1-18(34)40-27(2,3)14-13-24(37)31(8,39)26-21(35)15-29(6)22-11-9-19-20(10-12-23(36)28(19,4)5)32(22,17-33)25(38)16-30(26,29)7/h9,20-23,26,33,35-36,39H,10-17H2,1-8H3/t20-,21-,22+,23+,26+,29+,30-,31+,32+/m1/s1
InChIKey
NPJVLABQJBRCDB-WHEMRKSBSA-N
Compound name
[(6R)-6-[(3S,8S,9R,10R,13R,14S,16R,17R)-3,16-dihydroxy-9-(hydroxymethyl)-4,4,13,14-tetramethyl-11-oxo-1,2,3,7,8,10,12,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl]-6-hydroxy-2-methyl-5-oxoheptan-2-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.3506 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.357876 231.8
[M+Na]+ 585.339818 234.3
[M-H]- 561.343324 229.3
[M+NH4]+ 580.384423 246.1
[M+K]+ 601.313758 232.1
[M+H-H2O]+ 545.347860 231.2
[M+HCOO]- 607.348801 228.0
[M+CH3COO]- 621.364451 250.4
[M+Na-2H]- 583.325266 232.4
[M]+ 562.35005142 232.1
[M]- 562.35114858 232.1
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.