CID 53320794

Chembl1651908

Structural Information

Molecular Formula
C30H46O9
SMILES
C[C@@H]1[C@H]([C@H](C[C@@H](O1)O[C@H]2CC[C@@]3([C@H]4CC[C@@]5([C@H](CC[C@@]5([C@@H]4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)OC)OC)O
InChI
InChI=1S/C30H46O9/c1-17-26(32)23(35-3)14-25(38-17)39-19-5-12-30(36-4)22-6-9-27(2)20(18-13-24(31)37-16-18)8-11-29(27,34)21(22)7-10-28(30,33)15-19/h13,17,19-23,25-26,32-34H,5-12,14-16H2,1-4H3/t17-,19+,20-,21-,22+,23+,25+,26-,27-,28+,29+,30+/m1/s1
InChIKey
UWRLEUQPRUZEBA-NECIELHISA-N
Compound name
3-[(3S,5S,8R,9S,10S,13R,14S,17R)-5,14-dihydroxy-3-[(2R,4S,5R,6R)-5-hydroxy-4-methoxy-6-methyloxan-2-yl]oxy-10-methoxy-13-methyl-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

6
References

0
Patents

550.3142 Da
Monoisotopic Mass

0.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.32148 224.9
[M+Na]+ 573.30342 228.4
[M+NH4]+ 568.34802 235.0
[M+K]+ 589.27736 222.1
[M-H]- 549.30692 228.7
[M+Na-2H]- 571.28887 224.5
[M]+ 550.31365 226.6
[M]- 550.31475 226.6
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.