PubChemLite - Chembl89017 (C30H54N6O4)

Structural Information

Molecular Formula

SMILES

C1CCC(CC1)CCNC(=O)[C@H](CCCCN)NC(=O)[C@H](CO)NC(=O)CCCCCCCCCN2C=CN=C2

InChI

InChI=1S/C30H54N6O4/c31-18-11-10-15-26(29(39)33-19-17-25-13-7-6-8-14-25)35-30(40)27(23-37)34-28(38)16-9-4-2-1-3-5-12-21-36-22-20-32-24-36/h20,22,24-27,37H,1-19,21,23,31H2,(H,33,39)(H,34,38)(H,35,40)/t26-,27-/m0/s1

InChIKey

MWGUXTQFAWWYKY-SVBPBHIXSA-N

Compound name

N-[(2S)-1-[[(2S)-6-amino-1-(2-cyclohexylethylamino)-1-oxohexan-2-yl]amino]-3-hydroxy-1-oxopropan-2-yl]-10-imidazol-1-yldecanamide

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]+	563.42793	237.4
[M+Na]+	585.40987	228.6
[M-H]-	561.41337	235.5
[M+NH4]+	580.45447	237.0
[M+K]+	601.38381	225.7
[M+H-H2O]+	545.41791	225.1
[M+HCOO]-	607.41885	248.9
[M+CH3COO]-	621.43450	261.3
[M+Na-2H]-	583.39532	229.2
[M]+	562.42010	234.2
[M]-	562.42120	234.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

563.42793

237.4

[M+Na]+

585.40987

228.6

[M-H]-

561.41337

235.5

[M+NH4]+

580.45447

237.0

[M+K]+

601.38381

225.7

[M+H-H2O]+

545.41791

225.1

[M+HCOO]-

607.41885

248.9

[M+CH3COO]-

621.43450

261.3

[M+Na-2H]-

583.39532

229.2

[M]+

562.42010

234.2

[M]-

562.42120

234.2

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

Chembl89017

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe