CID 441838

Adonitoxin

Structural Information

Molecular Formula
C29H42O10
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)C=O)O)O)O
InChI
InChI=1S/C29H42O10/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/h9,13-14,16-20,22-26,31,33-36H,3-8,10-12H2,1-2H3/t14-,16+,17-,18-,19+,20-,22-,23-,24+,25+,26-,27+,28+,29-/m0/s1
InChIKey
ARANEVHRNOGYRH-BBNLJEPRSA-N
Compound name
(3S,5R,8R,9S,10R,13R,14S,16S,17R)-14,16-dihydroxy-13-methyl-17-(5-oxo-2H-furan-3-yl)-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]phenanthrene-10-carbaldehyde
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

3
References

51
Patents

550.2778 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 551.28508 225.6
[M+Na]+ 573.26702 227.5
[M-H]- 549.27052 230.1
[M+NH4]+ 568.31162 236.2
[M+K]+ 589.24096 225.8
[M+H-H2O]+ 533.27506 222.0
[M+HCOO]- 595.27600 220.9
[M+CH3COO]- 609.29165 245.0
[M+Na-2H]- 571.25247 220.3
[M]+ 550.27725 220.1
[M]- 550.27835 220.1
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