CID 162986313

[(5r,6r,8r,9s,10r,13r,14r,17s)-5,6,14,17-tetrahydroxy-17-[(1s)-1-hydroxy-1-[(2r)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4h-cyclopenta[a]phenanthren-13-yl]methyl acetate

Structural Information

Molecular Formula
C30H42O11
SMILES
CC1=C(C[C@@H](OC1=O)[C@@](C)([C@@]2(CC[C@@]3([C@@]2(CC[C@H]4[C@H]3C[C@H]([C@@]5([C@@]4(C(=O)C=CC5)C)O)O)COC(=O)C)O)O)O)CO
InChI
InChI=1S/C30H42O11/c1-16-18(14-31)12-23(41-24(16)35)26(4,36)30(39)11-10-28(37)20-13-22(34)29(38)8-5-6-21(33)25(29,3)19(20)7-9-27(28,30)15-40-17(2)32/h5-6,19-20,22-23,31,34,36-39H,7-15H2,1-4H3/t19-,20+,22+,23+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKey
CDVYESFDLOEWEP-SRPSTUDXSA-N
Compound name
[(5R,6R,8R,9S,10R,13R,14R,17S)-5,6,14,17-tetrahydroxy-17-[(1S)-1-hydroxy-1-[(2R)-4-(hydroxymethyl)-5-methyl-6-oxo-2,3-dihydropyran-2-yl]ethyl]-10-methyl-1-oxo-6,7,8,9,11,12,15,16-octahydro-4H-cyclopenta[a]phenanthren-13-yl]methyl acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.2727 Da
Monoisotopic Mass

-1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.27998 230.7
[M+Na]+ 601.26192 234.2
[M-H]- 577.26542 230.1
[M+NH4]+ 596.30652 243.0
[M+K]+ 617.23586 234.0
[M+H-H2O]+ 561.26996 228.1
[M+HCOO]- 623.27090 225.0
[M+CH3COO]- 637.28655 247.0
[M+Na-2H]- 599.24737 242.8
[M]+ 578.27215 229.9
[M]- 578.27325 229.9
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.