PubChemLite - Butanamide, n-[4-[3-ethoxy-4,5-dihydro-5-oxo-4-[(1-phenyl-1h-tetrazol-5-yl)thio]-1h-pyrazol-1-yl]phenyl]-2-(3-pentadecylphenoxy)- (C43H57N7O4S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCCCCC1=CC(=CC=C1)OC(CC)C(=O)NC2=CC=C(C=C2)N3C(=O)C(C(=N3)OCC)SC4=NN=NN4C5=CC=CC=C5

InChI

InChI=1S/C43H57N7O4S/c1-4-7-8-9-10-11-12-13-14-15-16-17-19-23-33-24-22-27-37(32-33)54-38(5-2)40(51)44-34-28-30-36(31-29-34)49-42(52)39(41(46-49)53-6-3)55-43-45-47-48-50(43)35-25-20-18-21-26-35/h18,20-22,24-32,38-39H,4-17,19,23H2,1-3H3,(H,44,51)

InChIKey

ILXQPFMXUKLMHN-UHFFFAOYSA-N

Compound name

N-[4-[3-ethoxy-5-oxo-4-(1-phenyltetrazol-5-yl)sulfanyl-4H-pyrazol-1-yl]phenyl]-2-(3-pentadecylphenoxy)butanamide

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]+	768.42653	279.3
[M+Na]+	790.40847	278.5
[M-H]-	766.41197	286.4
[M+NH4]+	785.45307	270.3
[M+K]+	806.38241	269.9
[M+H-H2O]+	750.41651	264.7
[M+HCOO]-	812.41745	285.5
[M+CH3COO]-	826.43310	288.2
[M+Na-2H]-	788.39392	268.3
[M]+	767.41870	289.0
[M]-	767.41980	289.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

768.42653

279.3

[M+Na]+

790.40847

278.5

[M-H]-

766.41197

286.4

[M+NH4]+

785.45307

270.3

[M+K]+

806.38241

269.9

[M+H-H2O]+

750.41651

264.7

[M+HCOO]-

812.41745

285.5

[M+CH3COO]-

826.43310

288.2

[M+Na-2H]-

788.39392

268.3

[M]+

767.41870

289.0

[M]-

767.41980

289.0

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

Butanamide, n-[4-[3-ethoxy-4,5-dihydro-5-oxo-4-[(1-phenyl-1h-tetrazol-5-yl)thio]-1h-pyrazol-1-yl]phenyl]-2-(3-pentadecylphenoxy)-

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe