PubChemLite - Bwa868c (C25H37N3O5)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)C(CNN2C(C(=O)N(C2=O)CC3=CC=CC=C3)CCCCCCC(=O)O)O

InChI

InChI=1S/C25H37N3O5/c29-22(20-13-7-4-8-14-20)17-26-28-21(15-9-1-2-10-16-23(30)31)24(32)27(25(28)33)18-19-11-5-3-6-12-19/h3,5-6,11-12,20-22,26,29H,1-2,4,7-10,13-18H2,(H,30,31)

InChIKey

YZJVWSKJHGEIBL-UHFFFAOYSA-N

Compound name

7-[1-benzyl-3-[(2-cyclohexyl-2-hydroxyethyl)amino]-2,5-dioxoimidazolidin-4-yl]heptanoic acid

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]+	460.28060	212.2
[M+Na]+	482.26254	211.1
[M-H]-	458.26604	214.3
[M+NH4]+	477.30714	217.0
[M+K]+	498.23648	206.2
[M+H-H2O]+	442.27058	201.7
[M+HCOO]-	504.27152	222.5
[M+CH3COO]-	518.28717	233.0
[M+Na-2H]-	480.24799	205.0
[M]+	459.27277	208.1
[M]-	459.27387	208.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.28060

212.2

[M+Na]+

482.26254

211.1

[M-H]-

458.26604

214.3

[M+NH4]+

477.30714

217.0

[M+K]+

498.23648

206.2

[M+H-H2O]+

442.27058

201.7

[M+HCOO]-

504.27152

222.5

[M+CH3COO]-

518.28717

233.0

[M+Na-2H]-

480.24799

205.0

[M]+

459.27277

208.1

[M]-

459.27387

208.1

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

Bwa868c

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe