PubChemLite - Bdbm2789 (C31H39NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)N2CCCCC2)C3=CC(=C(C(=C3)C)OC)C(=O)OC

InChI

InChI=1S/C31H39NO7/c1-20-16-22(18-25(28(20)36-3)30(34)38-5)24(12-8-9-13-27(33)32-14-10-7-11-15-32)23-17-21(2)29(37-4)26(19-23)31(35)39-6/h12,16-19H,7-11,13-15H2,1-6H3

InChIKey

FSNGPBMIDIQDID-UHFFFAOYSA-N

Compound name

methyl 2-methoxy-5-[1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-6-oxo-6-piperidin-1-ylhex-1-enyl]-3-methylbenzoate

Related CIDs

2D Structure

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]+	538.27992	230.7
[M+Na]+	560.26186	232.3
[M-H]-	536.26536	237.4
[M+NH4]+	555.30646	233.9
[M+K]+	576.23580	230.0
[M+H-H2O]+	520.26990	219.3
[M+HCOO]-	582.27084	242.8
[M+CH3COO]-	596.28649	251.8
[M+Na-2H]-	558.24731	221.8
[M]+	537.27209	235.9
[M]-	537.27319	235.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

538.27992

230.7

[M+Na]+

560.26186

232.3

[M-H]-

536.26536

237.4

[M+NH4]+

555.30646

233.9

[M+K]+

576.23580

230.0

[M+H-H2O]+

520.26990

219.3

[M+HCOO]-

582.27084

242.8

[M+CH3COO]-

596.28649

251.8

[M+Na-2H]-

558.24731

221.8

[M]+

537.27209

235.9

[M]-

537.27319

235.9

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.

Bdbm2789

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe