CID 164619279

Chembl4866957

Structural Information

Molecular Formula
C30H42O11
SMILES
C[C@]12C[C@@H]([C@H]3[C@H]([C@]1(CC[C@@H]2C4=COC(=O)C=C4)O)CCC5=C[C@H](CC[C@]35CO)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)O
InChI
InChI=1S/C30H42O11/c1-28-11-20(33)23-19(30(28,38)9-7-18(28)15-2-5-22(34)39-13-15)4-3-16-10-17(6-8-29(16,23)14-32)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,10,13,17-21,23-27,31-33,35-38H,3-4,6-9,11-12,14H2,1H3/t17-,18+,19+,20-,21+,23+,24+,25-,26+,27+,28+,29+,30-/m0/s1
InChIKey
XOMLCGRQUAAWNH-AZBKCQEPSA-N
Compound name
5-[(3S,8R,9S,10S,11S,13R,14S,17R)-11,14-dihydroxy-10-(hydroxymethyl)-13-methyl-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

578.2727 Da
Monoisotopic Mass

-1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.27998 233.0
[M+Na]+ 601.26192 235.0
[M-H]- 577.26542 235.4
[M+NH4]+ 596.30652 239.3
[M+K]+ 617.23586 234.5
[M+H-H2O]+ 561.26996 226.2
[M+HCOO]- 623.27090 226.8
[M+CH3COO]- 637.28655 235.2
[M+Na-2H]- 599.24737 250.8
[M]+ 578.27215 228.9
[M]- 578.27325 228.9
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

No patent data available for this compound.