CID 71597746

[(2r,3r,4s,5r,6r)-3,4,5-triacetoxy-6-[[(3s,10r,13r,17r)-17-[(e)-4-ethyl-1,5,5-trimethyl-hex-2-enyl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1h-cyclopenta[a]phenanthren-3-yl]oxy]tetrahydropyran-2-yl]methyl acetate

Structural Information

Molecular Formula
C44H68O10
SMILES
CCC(/C=C/C(C)[C@H]1CCC2[C@@]1(CCC3C2CC=C4[C@@]3(CC[C@@H](C4)O[C@H]5[C@@H]([C@H]([C@@H]([C@H](O5)COC(=O)C)OC(=O)C)OC(=O)C)OC(=O)C)C)C)C(C)(C)C
InChI
InChI=1S/C44H68O10/c1-12-30(42(7,8)9)14-13-25(2)34-17-18-35-33-16-15-31-23-32(19-21-43(31,10)36(33)20-22-44(34,35)11)53-41-40(52-29(6)48)39(51-28(5)47)38(50-27(4)46)37(54-41)24-49-26(3)45/h13-15,25,30,32-41H,12,16-24H2,1-11H3/b14-13+/t25?,30?,32-,33?,34+,35?,36?,37+,38+,39-,40+,41+,43-,44+/m0/s1
InChIKey
FSOCSBWUNOAUQJ-VFQNAFJLSA-N
Compound name
[(2R,3R,4S,5R,6R)-3,4,5-triacetyloxy-6-[[(3S,10R,13R,17R)-17-[(E)-5-ethyl-6,6-dimethylhept-3-en-2-yl]-10,13-dimethyl-2,3,4,7,8,9,11,12,14,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl]oxy]oxan-2-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

756.48126 Da
Monoisotopic Mass

9.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.48854 274.5
[M+Na]+ 779.47048 268.7
[M-H]- 755.47398 277.3
[M+NH4]+ 774.51508 276.8
[M+K]+ 795.44442 271.0
[M+H-H2O]+ 739.47852 269.9
[M+HCOO]- 801.47946 267.0
[M+CH3COO]- 815.49511 294.5
[M+Na-2H]- 777.45593 262.8
[M]+ 756.48071 277.1
[M]- 756.48181 277.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.