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

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	293.174726	164.4
[M+Na]+	315.156668	168.4
[M-H]-	291.160174	169.8
[M+NH4]+	310.201273	181.8
[M+K]+	331.130608	171.1
[M+H-H2O]+	275.164710	160.1
[M+HCOO]-	337.165651	181.8
[M+CH3COO]-	351.181301	205.1
[M+Na-2H]-	313.142116	162.1
[M]+	292.16690142	164.1
[M]-	292.16799858	164.1

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.