PubChemLite - Smenamide c (C25H39ClN2O4)

Structural Information

Molecular Formula

SMILES

C[C@H](CC/C(=C/Cl)/CCCN(C)C(=O)C)/C=C(\C)/C(=O)N1[C@H](C(=CC1=O)OC)CC(C)C

InChI

InChI=1S/C25H39ClN2O4/c1-17(2)13-22-23(32-7)15-24(30)28(22)25(31)19(4)14-18(3)10-11-21(16-26)9-8-12-27(6)20(5)29/h14-18,22H,8-13H2,1-7H3/b19-14+,21-16+/t18-,22+/m1/s1

InChIKey

VZXRJCLKLPORSH-MZNYJUHOSA-N

Compound name

N-[(E,4Z,7R)-4-(chloromethylidene)-10-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-7,9-dimethyl-10-oxodec-8-enyl]-N-methylacetamide

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]+	467.26711	217.2
[M+Na]+	489.24905	219.6
[M-H]-	465.25255	219.5
[M+NH4]+	484.29365	227.5
[M+K]+	505.22299	215.9
[M+H-H2O]+	449.25709	210.6
[M+HCOO]-	511.25803	227.7
[M+CH3COO]-	525.27368	243.5
[M+Na-2H]-	487.23450	205.1
[M]+	466.25928	224.9
[M]-	466.26038	224.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

467.26711

217.2

[M+Na]+

489.24905

219.6

[M-H]-

465.25255

219.5

[M+NH4]+

484.29365

227.5

[M+K]+

505.22299

215.9

[M+H-H2O]+

449.25709

210.6

[M+HCOO]-

511.25803

227.7

[M+CH3COO]-

525.27368

243.5

[M+Na-2H]-

487.23450

205.1

[M]+

466.25928

224.9

[M]-

466.26038

224.9

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

Smenamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe