CID 139597717

Adonitoxol (adonitoxilogenin-rha)

Structural Information

Molecular Formula
C29H44O10
SMILES
C[C@H]1[C@@H]([C@H]([C@H]([C@@H](O1)O[C@H]2CC[C@]3([C@@H](C2)CC[C@@H]4[C@@H]3CC[C@]5([C@@]4(C[C@@H]([C@@H]5C6=CC(=O)OC6)O)O)C)CO)O)O)O
InChI
InChI=1S/C29H44O10/c1-14-23(33)24(34)25(35)26(38-14)39-17-5-8-28(13-30)16(10-17)3-4-19-18(28)6-7-27(2)22(15-9-21(32)37-12-15)20(31)11-29(19,27)36/h9,14,16-20,22-26,30-31,33-36H,3-8,10-13H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
InChIKey
WREOBZCLAMYMIG-BBNLJEPRSA-N
Compound name
3-[(3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2R,3R,4R,5R,6S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-1,2,3,4,5,6,7,8,9,11,12,15,16,17-tetradecahydrocyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

552.29346 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.300736 227.2
[M+Na]+ 575.282678 228.5
[M-H]- 551.286184 230.4
[M+NH4]+ 570.327283 237.2
[M+K]+ 591.256618 226.8
[M+H-H2O]+ 535.290720 223.9
[M+HCOO]- 597.291661 220.9
[M+CH3COO]- 611.307311 230.0
[M+Na-2H]- 573.268126 221.7
[M]+ 552.29291142 221.0
[M]- 552.29400858 221.0
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.