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

129
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 226.2
[M+Na]+ 573.30342 228.4
[M-H]- 549.30692 232.6
[M+NH4]+ 568.34802 239.8
[M+K]+ 589.27736 227.2
[M+H-H2O]+ 533.31146 220.9
[M+HCOO]- 595.31240 224.0
[M+CH3COO]- 609.32805 230.5
[M+Na-2H]- 571.28887 222.6
[M]+ 550.31365 222.9
[M]- 550.31475 222.9
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

patents stripe