CID 10891721

Viscozulenic acid

Structural Information

Molecular Formula
C16H22O5
SMILES
CC(C)[C@H]1C[C@H]2[C@@H](CC=C2C(=O)O)C(=C[C@@H]1O)C(=O)OC
InChI
InChI=1S/C16H22O5/c1-8(2)11-6-12-9(4-5-10(12)15(18)19)13(7-14(11)17)16(20)21-3/h5,7-9,11-12,14,17H,4,6H2,1-3H3,(H,18,19)/t9-,11-,12+,14+/m1/s1
InChIKey
GGIMBIFASOXJFW-WUWHUORYSA-N
Compound name
(3aR,6R,7R,8aS)-6-hydroxy-4-methoxycarbonyl-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

294.14673 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 295.15401 163.1
[M+Na]+ 317.13595 167.2
[M-H]- 293.13945 166.3
[M+NH4]+ 312.18055 179.2
[M+K]+ 333.10989 169.8
[M+H-H2O]+ 277.14399 159.4
[M+HCOO]- 339.14493 178.0
[M+CH3COO]- 353.16058 201.7
[M+Na-2H]- 315.12140 160.0
[M]+ 294.14618 160.8
[M]- 294.14728 160.8
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

No patent data available for this compound.