PubChemLite - Sintokamide b (C18H24Cl6N2O4)

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)Cl

InChI

InChI=1S/C18H24Cl6N2O4/c1-5-14(27)25-11(6-9(2)17(19,20)21)16(29)26-12(7-10(3)18(22,23)24)13(30-4)8-15(26)28/h8-12H,5-7H2,1-4H3,(H,25,27)/t9-,10-,11+,12-/m0/s1

InChIKey

URLUPICIFJDTOG-YFKTTZPYSA-N

Compound name

N-[(2R,4S)-5,5,5-trichloro-1-[(2S)-3-methoxy-5-oxo-2-[(2S)-3,3,3-trichloro-2-methylpropyl]-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]+	542.99398	213.9
[M+Na]+	564.97592	217.0
[M-H]-	540.97942	210.2
[M+NH4]+	560.02052	220.2
[M+K]+	580.94986	213.6
[M+H-H2O]+	524.98396	211.0
[M+HCOO]-	586.98490	199.0
[M+CH3COO]-	601.00055	241.1
[M+Na-2H]-	562.96137	204.5
[M]+	541.98615	214.1
[M]-	541.98725	214.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

542.99398

213.9

[M+Na]+

564.97592

217.0

[M-H]-

540.97942

210.2

[M+NH4]+

560.02052

220.2

[M+K]+

580.94986

213.6

[M+H-H2O]+

524.98396

211.0

[M+HCOO]-

586.98490

199.0

[M+CH3COO]-

601.00055

241.1

[M+Na-2H]-

562.96137

204.5

[M]+

541.98615

214.1

[M]-

541.98725

214.1

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

Sintokamide b

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe