PubChemLite - Sintokamide e (C18H27Cl3N2O4)

Structural Information

Molecular Formula

SMILES

CCC(=O)N[C@H](C[C@H](C)C(Cl)(Cl)Cl)C(=O)N1[C@H](C(=CC1=O)OC)CC(C)C

InChI

InChI=1S/C18H27Cl3N2O4/c1-6-15(24)22-12(8-11(4)18(19,20)21)17(26)23-13(7-10(2)3)14(27-5)9-16(23)25/h9-13H,6-8H2,1-5H3,(H,22,24)/t11-,12+,13-/m0/s1

InChIKey

YJCXZJZJBDKQTD-XQQFMLRXSA-N

Compound name

N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-2-(2-methylpropyl)-5-oxo-2H-pyrrol-1-yl]-4-methyl-1-oxopentan-2-yl]propanamide

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]+	441.11092	198.1
[M+Na]+	463.09286	203.5
[M-H]-	439.09636	199.0
[M+NH4]+	458.13746	209.8
[M+K]+	479.06680	198.9
[M+H-H2O]+	423.10090	194.2
[M+HCOO]-	485.10184	199.5
[M+CH3COO]-	499.11749	229.6
[M+Na-2H]-	461.07831	191.2
[M]+	440.10309	204.6
[M]-	440.10419	204.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

441.11092

198.1

[M+Na]+

463.09286

203.5

[M-H]-

439.09636

199.0

[M+NH4]+

458.13746

209.8

[M+K]+

479.06680

198.9

[M+H-H2O]+

423.10090

194.2

[M+HCOO]-

485.10184

199.5

[M+CH3COO]-

499.11749

229.6

[M+Na-2H]-

461.07831

191.2

[M]+

440.10309

204.6

[M]-

440.10419

204.6

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

Sintokamide e

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe