CID 162988289

[(5r,6r,8r,9s,10r,13r,14r,17s)-17-[(1s)-1-[(2r)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,14,17-tetrahydroxy-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
C30H42O10
SMILES
CC1=C(C(=O)O[C@H](C1)[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)C
InChI
InChI=1S/C30H42O10/c1-16-13-23(40-24(34)17(16)2)26(5,35)30(38)12-11-28(36)20-14-22(33)29(37)9-6-7-21(32)25(29,4)19(20)8-10-27(28,30)15-39-18(3)31/h6-7,19-20,22-23,33,35-38H,8-15H2,1-5H3/t19-,20+,22+,23+,25-,26-,27+,28+,29-,30+/m0/s1
InChIKey
JTCXLPXXHYHANN-SRPSTUDXSA-N
Compound name
[(5R,6R,8R,9S,10R,13R,14R,17S)-17-[(1S)-1-[(2R)-4,5-dimethyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-5,6,14,17-tetrahydroxy-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

562.2778 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28508 227.4
[M+Na]+ 585.26702 231.7
[M-H]- 561.27052 228.2
[M+NH4]+ 580.31162 241.1
[M+K]+ 601.24096 230.9
[M+H-H2O]+ 545.27506 224.4
[M+HCOO]- 607.27600 223.1
[M+CH3COO]- 621.29165 246.0
[M+Na-2H]- 583.25247 230.1
[M]+ 562.27725 226.5
[M]- 562.27835 226.5
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.