CID 3032412

Methyl isopimarate

Structural Information

Molecular Formula

C₂₁H₃₂O₂

SMILES

C[C@@]1(CC[C@H]2C(=CC[C@@H]3[C@@]2(CCC[C@@]3(C)C(=O)OC)C)C1)C=C

InChI

InChI=1S/C21H32O2/c1-6-19(2)13-10-16-15(14-19)8-9-17-20(16,3)11-7-12-21(17,4)18(22)23-5/h6,8,16-17H,1,7,9-14H2,2-5H3/t16-,17+,19-,20+,21+/m0/s1

InChIKey

QMZKBAQNFAMESG-GBMAXXPESA-N

Compound name

methyl (1R,4aR,4bS,7S,10aR)-7-ethenyl-1,4a,7-trimethyl-3,4,4b,5,6,8,10,10a-octahydro-2H-phenanthrene-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 11
Patents: 316.24023 Da
Monoisotopic Mass: 5.6
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]+	317.247506	178.0
[M+Na]+	339.229448	183.0
[M-H]-	315.232954	181.5
[M+NH4]+	334.274053	200.3
[M+K]+	355.203388	178.9
[M+H-H2O]+	299.237490	171.6
[M+HCOO]-	361.238431	188.8
[M+CH3COO]-	375.254081	209.8
[M+Na-2H]-	337.214896	180.0
[M]+	316.23968142	173.7
[M]-	316.24077858	173.7

Literature stripe

literature stripe

Patent stripe

patents stripe