CID 129906177

(3s,5r)-5-[(1r)-1,2-dihydroxy-2-methyl-propyl]-3-[(5r,7r,8r,9r,10r,13s)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]tetrahydrofuran-2-one

Structural Information

Molecular Formula
C30H44O6
SMILES
C[C@@]12CC[C@@H]3[C@]4(C=CC(=O)C([C@@H]4C[C@H]([C@]3(C1=CCC2[C@@H]5C[C@@H](OC5=O)[C@H](C(C)(C)O)O)C)O)(C)C)C
InChI
InChI=1S/C30H44O6/c1-26(2)21-15-23(32)30(7)19-9-8-17(16-14-18(36-25(16)34)24(33)27(3,4)35)28(19,5)12-10-20(30)29(21,6)13-11-22(26)31/h9,11,13,16-18,20-21,23-24,32-33,35H,8,10,12,14-15H2,1-7H3/t16-,17?,18+,20+,21-,23+,24+,28-,29+,30-/m0/s1
InChIKey
PBMIHQFKVOCZOV-OTVHGGBISA-N
Compound name
(3S,5R)-5-[(1R)-1,2-dihydroxy-2-methylpropyl]-3-[(5R,7R,8R,9R,10R,13S)-7-hydroxy-4,4,8,10,13-pentamethyl-3-oxo-5,6,7,9,11,12,16,17-octahydrocyclopenta[a]phenanthren-17-yl]oxolan-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

500.31378 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 501.32106 218.7
[M+Na]+ 523.30300 224.2
[M-H]- 499.30650 223.0
[M+NH4]+ 518.34760 236.9
[M+K]+ 539.27694 220.1
[M+H-H2O]+ 483.31104 216.4
[M+HCOO]- 545.31198 219.2
[M+CH3COO]- 559.32763 240.4
[M+Na-2H]- 521.28845 216.4
[M]+ 500.31323 216.6
[M]- 500.31433 216.6
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.