CID 12115358

Schembl12778710

Structural Information

Molecular Formula

C₁₉H₂₇NO₄

SMILES

CC1=CC(=C(C=C1)C)CC(=O)NC2(CCC(CC2)OC)C(=O)OC

InChI

InChI=1S/C19H27NO4/c1-13-5-6-14(2)15(11-13)12-17(21)20-19(18(22)24-4)9-7-16(23-3)8-10-19/h5-6,11,16H,7-10,12H2,1-4H3,(H,20,21)

InChIKey

XDMDPNFUGPCFHE-UHFFFAOYSA-N

Compound name

methyl 1-[[2-(2,5-dimethylphenyl)acetyl]amino]-4-methoxycyclohexane-1-carboxylate

Related CIDs

2D Structure

compound 2d structure

1
Annotation Hits: 0
References: 18
Patents: 333.194 Da
Monoisotopic Mass: 2.8
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]+	334.201276	179.6
[M+Na]+	356.183218	183.7
[M-H]-	332.186724	185.5
[M+NH4]+	351.227823	195.0
[M+K]+	372.157158	182.0
[M+H-H2O]+	316.191260	172.3
[M+HCOO]-	378.192201	198.2
[M+CH3COO]-	392.207851	213.2
[M+Na-2H]-	354.168666	179.5
[M]+	333.19345142	180.0
[M]-	333.19454858	180.0

Literature stripe

No literature data available for this compound.

Patent stripe

patents stripe