PubChemLite - Chembl89801 (C33H52N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CC2=CC=C(C=C2)CCCCCN3C=CN=C3

InChI

InChI=1S/C33H52N6O4/c34-18-7-6-12-29(32(42)36-19-17-26-9-3-1-4-10-26)38-33(43)30(24-40)37-31(41)23-28-15-13-27(14-16-28)11-5-2-8-21-39-22-20-35-25-39/h13-16,20,22,25-26,29-30,40H,1-12,17-19,21,23-24,34H2,(H,36,42)(H,37,41)(H,38,43)/t29-,30-/m0/s1

InChIKey

VYTGCVWQZZPAAD-KYJUHHDHSA-N

Compound name

(2S)-6-amino-N-(2-cyclohexylethyl)-2-[[(2S)-3-hydroxy-2-[[2-[4-(5-imidazol-1-ylpentyl)phenyl]acetyl]amino]propanoyl]amino]hexanamide

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]+	597.41228	242.2
[M+Na]+	619.39422	233.9
[M-H]-	595.39772	243.9
[M+NH4]+	614.43882	240.1
[M+K]+	635.36816	230.2
[M+H-H2O]+	579.40226	229.4
[M+HCOO]-	641.40320	254.0
[M+CH3COO]-	655.41885	267.3
[M+Na-2H]-	617.37967	234.7
[M]+	596.40445	238.0
[M]-	596.40555	238.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.41228

242.2

[M+Na]+

619.39422

233.9

[M-H]-

595.39772

243.9

[M+NH4]+

614.43882

240.1

[M+K]+

635.36816

230.2

[M+H-H2O]+

579.40226

229.4

[M+HCOO]-

641.40320

254.0

[M+CH3COO]-

655.41885

267.3

[M+Na-2H]-

617.37967

234.7

[M]+

596.40445

238.0

[M]-

596.40555

238.0

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

Chembl89801

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe