PubChemLite - Sintokamide a (C18H25Cl5N2O4)

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)C[C@H](C)C(Cl)Cl

InChI

InChI=1S/C18H25Cl5N2O4/c1-5-14(26)24-11(7-10(3)18(21,22)23)17(28)25-12(6-9(2)16(19)20)13(29-4)8-15(25)27/h8-12,16H,5-7H2,1-4H3,(H,24,26)/t9-,10-,11+,12-/m0/s1

InChIKey

BOAGQOUETKWYRA-YFKTTZPYSA-N

Compound name

N-[(2R,4S)-5,5,5-trichloro-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]+	509.03298	205.7
[M+Na]+	531.01492	209.6
[M-H]-	507.01842	203.7
[M+NH4]+	526.05952	213.9
[M+K]+	546.98886	205.4
[M+H-H2O]+	491.02296	202.8
[M+HCOO]-	553.02390	196.2
[M+CH3COO]-	567.03955	238.3
[M+Na-2H]-	529.00037	196.0
[M]+	508.02515	208.9
[M]-	508.02625	208.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

509.03298

205.7

[M+Na]+

531.01492

209.6

[M-H]-

507.01842

203.7

[M+NH4]+

526.05952

213.9

[M+K]+

546.98886

205.4

[M+H-H2O]+

491.02296

202.8

[M+HCOO]-

553.02390

196.2

[M+CH3COO]-

567.03955

238.3

[M+Na-2H]-

529.00037

196.0

[M]+

508.02515

208.9

[M]-

508.02625

208.9

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

Sintokamide a

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe