CID 181744

Ajugalactone

Structural Information

Molecular Formula
C29H40O8
SMILES
CCC1=C(C(=O)O[C@H](C1)[C@@](C)([C@H]2CC[C@@]3([C@@]2(C(=O)C[C@H]4C3=CC(=O)[C@H]5[C@@]4(C[C@@H]([C@@H](C5)O)O)C)C)O)O)C
InChI
InChI=1S/C29H40O8/c1-6-15-9-24(37-25(34)14(15)2)28(5,35)22-7-8-29(36)17-10-19(30)18-11-20(31)21(32)13-26(18,3)16(17)12-23(33)27(22,29)4/h10,16,18,20-22,24,31-32,35-36H,6-9,11-13H2,1-5H3/t16-,18-,20+,21-,22-,24+,26+,27-,28+,29+/m0/s1
InChIKey
LLPOMLNTBDOEOC-LYUHEGIFSA-N
Compound name
(2S,3R,5R,9R,10R,13R,14R,17S)-17-[(1R)-1-[(2R)-4-ethyl-5-methyl-6-oxo-2,3-dihydropyran-2-yl]-1-hydroxyethyl]-2,3,14-trihydroxy-10,13-dimethyl-1,2,3,4,5,9,11,15,16,17-decahydrocyclopenta[a]phenanthrene-6,12-dione
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

18
Patents

516.27234 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 517.27962 220.9
[M+Na]+ 539.26156 225.9
[M-H]- 515.26506 223.6
[M+NH4]+ 534.30616 234.0
[M+K]+ 555.23550 222.8
[M+H-H2O]+ 499.26960 216.8
[M+HCOO]- 561.27054 219.0
[M+CH3COO]- 575.28619 243.4
[M+Na-2H]- 537.24701 219.6
[M]+ 516.27179 217.8
[M]- 516.27289 217.8
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