PubChemLite - 479203-71-9 (C35H41N5O6)

Structural Information

Molecular Formula

SMILES

CC1=CC=CC=C1NC(=O)NC2=CC=C(C=C2)CN3C(=O)N(C(=O)C3(C)C)[C@@H](CC(C)C)C(=O)N[C@@H](CC(=O)O)C4=CC=CC=C4

InChI

InChI=1S/C35H41N5O6/c1-22(2)19-29(31(43)37-28(20-30(41)42)25-12-7-6-8-13-25)40-32(44)35(4,5)39(34(40)46)21-24-15-17-26(18-16-24)36-33(45)38-27-14-10-9-11-23(27)3/h6-18,22,28-29H,19-21H2,1-5H3,(H,37,43)(H,41,42)(H2,36,38,45)/t28-,29-/m0/s1

InChIKey

OPZVCXYTOHAOHN-VMPREFPWSA-N

Compound name

(3S)-3-[[(2S)-2-[4,4-dimethyl-3-[[4-[(2-methylphenyl)carbamoylamino]phenyl]methyl]-2,5-dioxoimidazolidin-1-yl]-4-methylpentanoyl]amino]-3-phenylpropanoic 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]+	628.31294	248.2
[M+Na]+	650.29488	246.9
[M-H]-	626.29838	256.3
[M+NH4]+	645.33948	247.7
[M+K]+	666.26882	244.7
[M+H-H2O]+	610.30292	237.3
[M+HCOO]-	672.30386	260.7
[M+CH3COO]-	686.31951	274.5
[M+Na-2H]-	648.28033	240.4
[M]+	627.30511	248.4
[M]-	627.30621	248.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

628.31294

248.2

[M+Na]+

650.29488

246.9

[M-H]-

626.29838

256.3

[M+NH4]+

645.33948

247.7

[M+K]+

666.26882

244.7

[M+H-H2O]+

610.30292

237.3

[M+HCOO]-

672.30386

260.7

[M+CH3COO]-

686.31951

274.5

[M+Na-2H]-

648.28033

240.4

[M]+

627.30511

248.4

[M]-

627.30621

248.4

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

479203-71-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe