CID 171119029

3-o-(beta-d-glucopyranosyl)-3beta,14beta,16beta-trihydroxy-19-oxo-5alpha-bufa-20,22-dienolide

Structural Information

Molecular Formula
C30H42O11
SMILES
C[C@]12CC[C@H]3[C@H]([C@]1(C[C@@H]([C@@H]2C4=COC(=O)C=C4)O)O)CC[C@@H]5[C@@]3(CC[C@@H](C5)O[C@H]6[C@@H]([C@H]([C@@H]([C@H](O6)CO)O)O)O)C=O
InChI
InChI=1S/C30H42O11/c1-28-8-7-18-19(30(28,38)11-20(33)23(28)15-2-5-22(34)39-13-15)4-3-16-10-17(6-9-29(16,18)14-32)40-27-26(37)25(36)24(35)21(12-31)41-27/h2,5,13-14,16-21,23-27,31,33,35-38H,3-4,6-12H2,1H3/t16-,17-,18-,19+,20-,21+,23-,24+,25-,26+,27+,28+,29+,30-/m0/s1
InChIKey
VQNGVQSHICLZSC-DGHYXMSISA-N
Compound name
(3S,5S,8R,9S,10R,13R,14S,16S,17R)-14,16-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-3-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

578.2727 Da
Monoisotopic Mass

-0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 579.27998 232.1
[M+Na]+ 601.26192 233.8
[M-H]- 577.26542 235.3
[M+NH4]+ 596.30652 238.8
[M+K]+ 617.23586 233.4
[M+H-H2O]+ 561.26996 225.3
[M+HCOO]- 623.27090 226.1
[M+CH3COO]- 637.28655 249.2
[M+Na-2H]- 599.24737 229.5
[M]+ 578.27215 227.5
[M]- 578.27325 227.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.