PubChemLite - 118020-93-2 (C42H63N5O8S)

Structural Information

Molecular Formula

SMILES

CCCCCCCCCCCCS(=O)(=O)CC(C)C(=O)NC1=CC(=C(C=C1)OC)NC(=O)C(C(=O)C(C)(C)C)N2C(=O)N(N(C2=O)C3=CC=CC=C3)CCCC

InChI

InChI=1S/C42H63N5O8S/c1-8-10-12-13-14-15-16-17-18-22-28-56(53,54)30-31(3)38(49)43-32-25-26-35(55-7)34(29-32)44-39(50)36(37(48)42(4,5)6)46-40(51)45(27-11-9-2)47(41(46)52)33-23-20-19-21-24-33/h19-21,23-26,29,31,36H,8-18,22,27-28,30H2,1-7H3,(H,43,49)(H,44,50)

InChIKey

KVAQJZWFVACARG-UHFFFAOYSA-N

Compound name

2-(1-butyl-3,5-dioxo-2-phenyl-1,2,4-triazolidin-4-yl)-N-[5-[(3-dodecylsulfonyl-2-methylpropanoyl)amino]-2-methoxyphenyl]-4,4-dimethyl-3-oxopentanamide

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]+	798.44704	290.2
[M+Na]+	820.42898	286.4
[M-H]-	796.43248	294.0
[M+NH4]+	815.47358	275.4
[M+K]+	836.40292	283.3
[M+H-H2O]+	780.43702	279.1
[M+HCOO]-	842.43796	273.1
[M+CH3COO]-	856.45361	300.6
[M+Na-2H]-	818.41443	282.4
[M]+	797.43921	302.8
[M]-	797.44031	302.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

798.44704

290.2

[M+Na]+

820.42898

286.4

[M-H]-

796.43248

294.0

[M+NH4]+

815.47358

275.4

[M+K]+

836.40292

283.3

[M+H-H2O]+

780.43702

279.1

[M+HCOO]-

842.43796

273.1

[M+CH3COO]-

856.45361

300.6

[M+Na-2H]-

818.41443

282.4

[M]+

797.43921

302.8

[M]-

797.44031

302.8

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

118020-93-2

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe