CID 171116445

Punicesterone b

Structural Information

Molecular Formula
C31H50O6
SMILES
C[C@H](C[C@@H]1[C@@](OC(O1)(C)C)(C)[C@H]2CC[C@@]3([C@@]2(CC[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)C(C)C
InChI
InChI=1S/C31H50O6/c1-17(2)18(3)13-26-30(8,37-27(4,5)36-26)25-10-12-31(35)20-14-22(32)21-15-23(33)24(34)16-28(21,6)19(20)9-11-29(25,31)7/h14,17-19,21,23-26,33-35H,9-13,15-16H2,1-8H3/t18-,19+,21+,23-,24+,25+,26-,28-,29-,30-,31-/m1/s1
InChIKey
OHZSMTMLHURXAU-FEJMYKLESA-N
Compound name
(2S,3R,5R,9R,10R,13R,14S,17S)-17-[(4R,5R)-5-[(2R)-2,3-dimethylbutyl]-2,2,4-trimethyl-1,3-dioxolan-4-yl]-2,3,14-trihydroxy-10,13-dimethyl-2,3,4,5,9,11,12,15,16,17-decahydro-1H-cyclopenta[a]phenanthren-6-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

518.3607 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 519.36798 221.2
[M+Na]+ 541.34992 226.1
[M-H]- 517.35342 225.5
[M+NH4]+ 536.39452 239.3
[M+K]+ 557.32386 223.3
[M+H-H2O]+ 501.35796 219.0
[M+HCOO]- 563.35890 219.4
[M+CH3COO]- 577.37455 244.7
[M+Na-2H]- 539.33537 216.8
[M]+ 518.36015 219.8
[M]- 518.36125 219.8
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.