PubChemLite - Ps372424 hydrochloride (C33H44N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CNC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H]2CC3=CC=CC=C3CN2C(=O)CCC(=O)C4=CC=CC=C4

InChI

InChI=1S/C33H44N6O4/c34-33(35)36-19-9-16-27(31(42)37-21-23-10-3-1-4-11-23)38-32(43)28-20-25-14-7-8-15-26(25)22-39(28)30(41)18-17-29(40)24-12-5-2-6-13-24/h2,5-8,12-15,23,27-28H,1,3-4,9-11,16-22H2,(H,37,42)(H,38,43)(H4,34,35,36)/t27-,28-/m0/s1

InChIKey

KEDBAZLDJVHMAV-NSOVKSMOSA-N

Compound name

(3S)-N-[(2S)-1-(cyclohexylmethylamino)-5-(diaminomethylideneamino)-1-oxopentan-2-yl]-2-(4-oxo-4-phenylbutanoyl)-3,4-dihydro-1H-isoquinoline-3-carboxamide

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]+	589.34968	235.4
[M+Na]+	611.33162	228.0
[M-H]-	587.33512	240.2
[M+NH4]+	606.37622	234.4
[M+K]+	627.30556	225.5
[M+H-H2O]+	571.33966	223.0
[M+HCOO]-	633.34060	246.8
[M+CH3COO]-	647.35625	273.7
[M+Na-2H]-	609.31707	230.2
[M]+	588.34185	226.3
[M]-	588.34295	226.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

589.34968

235.4

[M+Na]+

611.33162

228.0

[M-H]-

587.33512

240.2

[M+NH4]+

606.37622

234.4

[M+K]+

627.30556

225.5

[M+H-H2O]+

571.33966

223.0

[M+HCOO]-

633.34060

246.8

[M+CH3COO]-

647.35625

273.7

[M+Na-2H]-

609.31707

230.2

[M]+

588.34185

226.3

[M]-

588.34295

226.3

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

Ps372424 hydrochloride

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe