CID 18620

Convallatoxol

Structural Information

Molecular Formula
C29H44O10
SMILES
CC1[C@H](C(C([C@H](O1)O[C@H]2CC[C@@]3(C4CC[C@@]5([C@H](CC[C@@]5(C4CC[C@@]3(C2)O)O)C6=CC(=O)OC6)C)CO)O)O)O
InChI
InChI=1S/C29H44O10/c1-15-22(32)23(33)24(34)25(38-15)39-17-3-8-27(14-30)19-4-7-26(2)18(16-11-21(31)37-13-16)6-10-29(26,36)20(19)5-9-28(27,35)12-17/h11,15,17-20,22-25,30,32-36H,3-10,12-14H2,1-2H3/t15?,17-,18+,19?,20?,22+,23?,24?,25+,26+,27-,28-,29-/m0/s1
InChIKey
UQEKVLJMBGSQGS-TXWZKFBRSA-N
Compound name
3-[(3S,5S,10R,13R,14S,17R)-5,14-dihydroxy-10-(hydroxymethyl)-13-methyl-3-[(2S,5S)-3,4,5-trihydroxy-6-methyloxan-2-yl]oxy-2,3,4,6,7,8,9,11,12,15,16,17-dodecahydro-1H-cyclopenta[a]phenanthren-17-yl]-2H-furan-5-one
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

17
Patents

552.29346 Da
Monoisotopic Mass

-0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 553.30074 226.7
[M+Na]+ 575.28268 228.7
[M-H]- 551.28618 229.9
[M+NH4]+ 570.32728 238.5
[M+K]+ 591.25662 227.0
[M+H-H2O]+ 535.29072 223.3
[M+HCOO]- 597.29166 220.5
[M+CH3COO]- 611.30731 229.7
[M+Na-2H]- 573.26813 223.2
[M]+ 552.29291 220.9
[M]- 552.29401 220.9
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

patents stripe