CID 171118549

3-o-(4-o-beta-d-glucopyranosyl-beta-d-glucopyranosyl)-3beta,14beta,16beta-trihydroxy-19-oxo-5alpha-bufa-20,22-dienolide

Structural Information

Molecular Formula
C36H52O16
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[C@H]7[C@@H]([C@H]([C@@H]([C@H](O7)CO)O)O)O)O)O)C=O
InChI
InChI=1S/C36H52O16/c1-34-8-7-19-20(36(34,47)11-21(40)25(34)16-2-5-24(41)48-14-16)4-3-17-10-18(6-9-35(17,19)15-39)49-32-30(46)28(44)31(23(13-38)51-32)52-33-29(45)27(43)26(42)22(12-37)50-33/h2,5,14-15,17-23,25-33,37-38,40,42-47H,3-4,6-13H2,1H3/t17-,18-,19-,20+,21-,22+,23+,25-,26+,27-,28+,29+,30+,31+,32+,33-,34+,35+,36-/m0/s1
InChIKey
SREVWSOCPHTQPW-VLOFFNASSA-N
Compound name
(3S,5S,8R,9S,10R,13R,14S,16S,17R)-3-[(2R,3R,4R,5S,6R)-3,4-dihydroxy-6-(hydroxymethyl)-5-[(2S,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyoxan-2-yl]oxy-14,16-dihydroxy-13-methyl-17-(6-oxopyran-3-yl)-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

740.32556 Da
Monoisotopic Mass

-2.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 741.33284 260.1
[M+Na]+ 763.31478 261.6
[M-H]- 739.31828 254.7
[M+NH4]+ 758.35938 260.2
[M+K]+ 779.28872 261.0
[M+H-H2O]+ 723.32282 252.4
[M+HCOO]- 785.32376 261.6
[M+CH3COO]- 799.33941 265.1
[M+Na-2H]- 761.30023 279.8
[M]+ 740.32501 261.8
[M]- 740.32611 261.8
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.