150779-67-2 (C55H71Cl4N5O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCC(=O)NC1=CC(=C(C=C1)Cl)N=C2C(C(=O)N(N2)C3=C(C=C(C=C3Cl)Cl)Cl)SC4=CC=CC=C4NC(=O)C(CC)OC5=C(C=C(C=C5)C(C)(C)CC)C(C)(C)CC

InChI

InChI=1S/C55H71Cl4N5O4S/c1-9-13-14-15-16-17-18-19-20-21-22-27-48(65)60-38-29-30-40(57)44(35-38)61-51-50(53(67)64(63-51)49-41(58)33-37(56)34-42(49)59)69-47-26-24-23-25-43(47)62-52(66)45(10-2)68-46-31-28-36(54(5,6)11-3)32-39(46)55(7,8)12-4/h23-26,28-35,45,50H,9-22,27H2,1-8H3,(H,60,65)(H,61,63)(H,62,66)

InChIKey

XJCRAIGPEKPMRD-UHFFFAOYSA-N

Compound name

N-[3-[[4-[2-[2-[2,4-bis(2-methylbutan-2-yl)phenoxy]butanoylamino]phenyl]sulfanyl-5-oxo-1-(2,4,6-trichlorophenyl)pyrazolidin-3-ylidene]amino]-4-chlorophenyl]tetradecanamide

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]+	1038.405376	327.9
[M+Na]+	1060.387318	324.2
[M-H]-	1036.390824	334.7
[M+NH4]+	1055.431923	315.5
[M+K]+	1076.361258	318.2
[M+H-H2O]+	1020.395360	316.3
[M+HCOO]-	1082.396301	313.4
[M+CH3COO]-	1096.411951	331.4
[M+Na-2H]-	1058.372766	314.6
[M]+	1037.39755142	340.3
[M]-	1037.39864858	340.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

1038.405376

327.9

[M+Na]+

1060.387318

324.2

[M-H]-

1036.390824

334.7

[M+NH4]+

1055.431923

315.5

[M+K]+

1076.361258

318.2

[M+H-H2O]+

1020.395360

316.3

[M+HCOO]-

1082.396301

313.4

[M+CH3COO]-

1096.411951

331.4

[M+Na-2H]-

1058.372766

314.6

[M]+

1037.39755142

340.3

[M]-

1037.39864858

340.3

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

150779-67-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe