CID 11087617

Dimethyl (3ar,7r,8as)-7-isopropyl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate

Structural Information

Molecular Formula
C17H24O4
SMILES
CC(C)[C@@H]1CC=C([C@@H]2CC=C([C@H]2C1)C(=O)OC)C(=O)OC
InChI
InChI=1S/C17H24O4/c1-10(2)11-5-6-13(16(18)20-3)12-7-8-14(15(12)9-11)17(19)21-4/h6,8,10-12,15H,5,7,9H2,1-4H3/t11-,12+,15+/m1/s1
InChIKey
PGWDGWLUCSHIJA-XUJVJEKNSA-N
Compound name
dimethyl (3aR,7R,8aS)-7-propan-2-yl-3,3a,6,7,8,8a-hexahydroazulene-1,4-dicarboxylate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

292.16745 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 293.17473 164.4
[M+Na]+ 315.15667 168.4
[M-H]- 291.16017 169.8
[M+NH4]+ 310.20127 181.8
[M+K]+ 331.13061 171.1
[M+H-H2O]+ 275.16471 160.1
[M+HCOO]- 337.16565 181.8
[M+CH3COO]- 351.18130 205.1
[M+Na-2H]- 313.14212 162.1
[M]+ 292.16690 164.1
[M]- 292.16800 164.1
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.