CID 442318

Vernodalol

Structural Information

Molecular Formula
C20H24O8
SMILES
COC(=O)C(=C)[C@@H]1[C@H](C[C@@]2(COC(=O)C(=C)[C@@H]2[C@H]1O)C=C)OC(=O)C(=C)CO
InChI
InChI=1S/C20H24O8/c1-6-20-7-13(28-17(23)10(2)8-21)14(11(3)18(24)26-5)16(22)15(20)12(4)19(25)27-9-20/h6,13-16,21-22H,1-4,7-9H2,5H3/t13-,14+,15+,16-,20+/m0/s1
InChIKey
FZALQGCQQJLGKE-BBNZOYGDSA-N
Compound name
[(4aR,5R,6S,7S,8aR)-8a-ethenyl-5-hydroxy-6-(3-methoxy-3-oxoprop-1-en-2-yl)-4-methylidene-3-oxo-1,4a,5,6,7,8-hexahydroisochromen-7-yl] 2-(hydroxymethyl)prop-2-enoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

5
References

7
Patents

392.14713 Da
Monoisotopic Mass

1.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 393.15441 183.3
[M+Na]+ 415.13635 187.3
[M-H]- 391.13985 184.2
[M+NH4]+ 410.18095 194.6
[M+K]+ 431.11029 186.0
[M+H-H2O]+ 375.14439 179.0
[M+HCOO]- 437.14533 191.5
[M+CH3COO]- 451.16098 219.9
[M+Na-2H]- 413.12180 179.4
[M]+ 392.14658 182.5
[M]- 392.14768 182.5
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.