CID 162661590

Chembl4764669

Structural Information

Molecular Formula
C30H38O10
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)OC(=O)C
InChI
InChI=1S/C30H38O10/c1-17(32)38-24-13-28(16-31)22-7-10-27(4)21(20-5-6-26(35)37-15-20)9-12-30(27,36)23(22)8-11-29(28,40-19(3)34)14-25(24)39-18(2)33/h5-6,15-16,21-25,36H,7-14H2,1-4H3/t21-,22+,23-,24+,25-,27-,28+,29+,30+/m1/s1
InChIKey
DVNCUYADCHDELL-IXMRLRNZSA-N
Compound name
[(2S,3R,5S,8R,9S,10S,13R,14S,17R)-2,5-diacetyloxy-10-formyl-14-hydroxy-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

558.2465 Da
Monoisotopic Mass

1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 559.25378 223.7
[M+Na]+ 581.23572 227.2
[M-H]- 557.23922 229.3
[M+NH4]+ 576.28032 237.4
[M+K]+ 597.20966 227.5
[M+H-H2O]+ 541.24376 217.4
[M+HCOO]- 603.24470 226.8
[M+CH3COO]- 617.26035 249.0
[M+Na-2H]- 579.22117 223.4
[M]+ 558.24595 226.0
[M]- 558.24705 226.0
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.