PubChemLite - Chembl371627 (C23H42N8O7)

Structural Information

Molecular Formula

SMILES

C(CCN)C[C@H](COC(=O)N)NC(=O)CN(CCCCN)C(=O)OC[C@H](CCCNC1=C(C(=O)C1=O)N)N

InChI

InChI=1S/C23H42N8O7/c24-8-2-1-7-16(14-37-22(28)35)30-17(32)12-31(11-4-3-9-25)23(36)38-13-15(26)6-5-10-29-19-18(27)20(33)21(19)34/h15-16,29H,1-14,24-27H2,(H2,28,35)(H,30,32)/t15-,16+/m0/s1

InChIKey

ACWYTEJVBUOKDA-JKSUJKDBSA-N

Compound name

[(2S)-2-amino-5-[(2-amino-3,4-dioxocyclobuten-1-yl)amino]pentyl] N-(4-aminobutyl)-N-[2-[[(2R)-6-amino-1-carbamoyloxyhexan-2-yl]amino]-2-oxoethyl]carbamate

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]+	543.32488	211.0
[M+Na]+	565.30682	228.7
[M-H]-	541.31032	225.5
[M+NH4]+	560.35142	212.8
[M+K]+	581.28076	216.2
[M+H-H2O]+	525.31486	207.8
[M+HCOO]-	587.31580	201.6
[M+CH3COO]-	601.33145	275.1
[M+Na-2H]-	563.29227	272.6
[M]+	542.31705	191.4
[M]-	542.31815	191.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

543.32488

211.0

[M+Na]+

565.30682

228.7

[M-H]-

541.31032

225.5

[M+NH4]+

560.35142

212.8

[M+K]+

581.28076

216.2

[M+H-H2O]+

525.31486

207.8

[M+HCOO]-

587.31580

201.6

[M+CH3COO]-

601.33145

275.1

[M+Na-2H]-

563.29227

272.6

[M]+

542.31705

191.4

[M]-

542.31815

191.4

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

Chembl371627

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe