CID 483223

Atticin

Structural Information

Molecular Formula
C23H34O10
SMILES
CC(=O)OCC(C(=C)C(=O)O[C@H]1C[C@]2([C@@H](CC[C@@H]([C@@H]2[C@H]([C@@H]1C(=C)C(=O)OC)O)CO)O)C)O
InChI
InChI=1S/C23H34O10/c1-11(15(26)10-32-13(3)25)22(30)33-16-8-23(4)17(27)7-6-14(9-24)19(23)20(28)18(16)12(2)21(29)31-5/h14-20,24,26-28H,1-2,6-10H2,3-5H3/t14-,15?,16+,17-,18-,19-,20+,23+/m1/s1
InChIKey
HXZFTHKWZRGMEY-PDKIKKOESA-N
Compound name
[(2S,3S,4R,4aS,5S,8R,8aR)-4,8-dihydroxy-5-(hydroxymethyl)-3-(3-methoxy-3-oxoprop-1-en-2-yl)-8a-methyl-2,3,4,4a,5,6,7,8-octahydro-1H-naphthalen-2-yl] 4-acetyloxy-3-hydroxy-2-methylidenebutanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

470.2152 Da
Monoisotopic Mass

0.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 471.22248 202.4
[M+Na]+ 493.20442 202.4
[M-H]- 469.20792 198.9
[M+NH4]+ 488.24902 210.1
[M+K]+ 509.17836 202.9
[M+H-H2O]+ 453.21246 198.6
[M+HCOO]- 515.21340 205.4
[M+CH3COO]- 529.22905 231.7
[M+Na-2H]- 491.18987 193.9
[M]+ 470.21465 201.6
[M]- 470.21575 201.6
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.