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]+ 563.285076 227.4
[M+Na]+ 585.267018 231.7
[M-H]- 561.270524 228.2
[M+NH4]+ 580.311623 241.1
[M+K]+ 601.240958 230.9
[M+H-H2O]+ 545.275060 224.4
[M+HCOO]- 607.276001 223.1
[M+CH3COO]- 621.291651 246.0
[M+Na-2H]- 583.252466 230.1
[M]+ 562.27725142 226.5
[M]- 562.27834858 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.