PubChemLite - Sintokamide c (C18H26Cl4N2O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H26Cl4N2O4/c1-5-14(25)23-11(6-9(2)16(19)20)18(27)24-12(7-10(3)17(21)22)13(28-4)8-15(24)26/h8-12,16-17H,5-7H2,1-4H3,(H,23,25)/t9-,10-,11+,12-/m0/s1

InChIKey

BWRBCPLQKLOCKU-YFKTTZPYSA-N

Compound name

N-[(2R,4S)-5,5-dichloro-1-[(2S)-2-[(2S)-3,3-dichloro-2-methylpropyl]-3-methoxy-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]+	475.07195	199.8
[M+Na]+	497.05389	204.0
[M-H]-	473.05739	199.2
[M+NH4]+	492.09849	209.7
[M+K]+	513.02783	199.6
[M+H-H2O]+	457.06193	196.5
[M+HCOO]-	519.06287	196.0
[M+CH3COO]-	533.07852	235.5
[M+Na-2H]-	495.03934	189.2
[M]+	474.06412	205.1
[M]-	474.06522	205.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.07195

199.8

[M+Na]+

497.05389

204.0

[M-H]-

473.05739

199.2

[M+NH4]+

492.09849

209.7

[M+K]+

513.02783

199.6

[M+H-H2O]+

457.06193

196.5

[M+HCOO]-

519.06287

196.0

[M+CH3COO]-

533.07852

235.5

[M+Na-2H]-

495.03934

189.2

[M]+

474.06412

205.1

[M]-

474.06522

205.1

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

Sintokamide c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe