CID 162676538

Chembl4800153

Structural Information

Molecular Formula
C28H36O9
SMILES
CC(=O)O[C@@H]1C[C@]2(CC[C@@H]3[C@@H]([C@]2(C[C@@H]1OC(=O)C)C=O)CC[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O
InChI
InChI=1S/C28H36O9/c1-16(30)36-22-12-26(15-29)20-6-9-25(3)19(18-4-5-24(32)35-14-18)8-11-28(25,34)21(20)7-10-27(26,33)13-23(22)37-17(2)31/h4-5,14-15,19-23,33-34H,6-13H2,1-3H3/t19-,20+,21-,22+,23-,25-,26+,27+,28+/m1/s1
InChIKey
XPBNKMICKOYQJO-GYLVSBEASA-N
Compound name
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2-acetyloxy-10-formyl-5,14-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-3-yl] acetate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

516.23596 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.24324 216.8
[M+Na]+ 539.22518 221.3
[M-H]- 515.22868 221.7
[M+NH4]+ 534.26978 232.0
[M+K]+ 555.19912 220.0
[M+H-H2O]+ 499.23322 210.5
[M+HCOO]- 561.23416 219.9
[M+CH3COO]- 575.24981 239.5
[M+Na-2H]- 537.21063 217.2
[M]+ 516.23541 216.8
[M]- 516.23651 216.8
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.