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]+ 295.154006 163.1
[M+Na]+ 317.135948 167.2
[M-H]- 293.139454 166.3
[M+NH4]+ 312.180553 179.2
[M+K]+ 333.109888 169.8
[M+H-H2O]+ 277.143990 159.4
[M+HCOO]- 339.144931 178.0
[M+CH3COO]- 353.160581 201.7
[M+Na-2H]- 315.121396 160.0
[M]+ 294.14618142 160.8
[M]- 294.14727858 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.