CID 164615654

Chembl4852084

Structural Information

Molecular Formula
C30H42O10
SMILES
C[C@]12CC[C@@H](C=C1CC[C@@H]3[C@@H]2[C@H](C[C@]4([C@@]3(CC[C@@H]4C5=COC(=O)C=C5)O)C)O)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O
InChI
InChI=1S/C30H42O10/c1-28-9-7-17(39-27-26(36)25(35)24(34)21(13-31)40-27)11-16(28)4-5-19-23(28)20(32)12-29(2)18(8-10-30(19,29)37)15-3-6-22(33)38-14-15/h3,6,11,14,17-21,23-27,31-32,34-37H,4-5,7-10,12-13H2,1-2H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28-,29+,30-/m0/s1
InChIKey
VHSLHQZGJUWMQQ-PSLIIANDSA-N
Compound name
5-[(3S,8R,9S,10R,11S,13R,14S,17R)-11,14-dihydroxy-10,13-dimethyl-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,6,7,8,9,11,12,15,16,17-dodecahydrocyclopenta[a]phenanthren-17-yl]pyran-2-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

562.2778 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 563.28508 231.0
[M+Na]+ 585.26702 233.8
[M-H]- 561.27052 234.8
[M+NH4]+ 580.31162 238.7
[M+K]+ 601.24096 232.8
[M+H-H2O]+ 545.27506 223.9
[M+HCOO]- 607.27600 226.2
[M+CH3COO]- 621.29165 233.9
[M+Na-2H]- 583.25247 228.4
[M]+ 562.27725 226.8
[M]- 562.27835 226.8
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.