PubChemLite - Chembl14972 (C33H39N5O4)

Structural Information

Molecular Formula

SMILES

C[C@@H](C(=O)N[C@@H](C)C(=O)N[C@@H](CC1=CC=CC=C1)[C@H](CCC(=O)NC(C2=CC=CC=C2)C3=CC4=CC=CC=C4N3)O)N

InChI

InChI=1S/C33H39N5O4/c1-21(34)32(41)35-22(2)33(42)37-27(19-23-11-5-3-6-12-23)29(39)17-18-30(40)38-31(24-13-7-4-8-14-24)28-20-25-15-9-10-16-26(25)36-28/h3-16,20-22,27,29,31,36,39H,17-19,34H2,1-2H3,(H,35,41)(H,37,42)(H,38,40)/t21-,22-,27-,29-,31?/m0/s1

InChIKey

PMFRGRJAWCHTET-XQBCOKNFSA-N

Compound name

(4S,5S)-5-[[(2S)-2-[[(2S)-2-aminopropanoyl]amino]propanoyl]amino]-4-hydroxy-N-[1H-indol-2-yl(phenyl)methyl]-6-phenylhexanamide

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]+	570.30751	233.7
[M+Na]+	592.28945	228.8
[M-H]-	568.29295	238.2
[M+NH4]+	587.33405	234.0
[M+K]+	608.26339	226.2
[M+H-H2O]+	552.29749	223.0
[M+HCOO]-	614.29843	247.2
[M+CH3COO]-	628.31408	262.0
[M+Na-2H]-	590.27490	228.9
[M]+	569.29968	229.9
[M]-	569.30078	229.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

570.30751

233.7

[M+Na]+

592.28945

228.8

[M-H]-

568.29295

238.2

[M+NH4]+

587.33405

234.0

[M+K]+

608.26339

226.2

[M+H-H2O]+

552.29749

223.0

[M+HCOO]-

614.29843

247.2

[M+CH3COO]-

628.31408

262.0

[M+Na-2H]-

590.27490

228.9

[M]+

569.29968

229.9

[M]-

569.30078

229.9

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

Chembl14972

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe