Ns00117750 (C24H36N4O8S)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=CC=C1)CC)N(COC)C(=O)CSCC(C(=O)NCC(=O)O)NC(=O)CCC(C(=O)O)N

InChI

InChI=1S/C24H36N4O8S/c1-4-15-7-6-8-16(5-2)22(15)28(14-36-3)20(30)13-37-12-18(23(33)26-11-21(31)32)27-19(29)10-9-17(25)24(34)35/h6-8,17-18H,4-5,9-14,25H2,1-3H3,(H,26,33)(H,27,29)(H,31,32)(H,34,35)

InChIKey

WAAUWKSMOLRUDH-UHFFFAOYSA-N

Compound name

2-amino-5-[[1-(carboxymethylamino)-3-[2-[2,6-diethyl-N-(methoxymethyl)anilino]-2-oxoethyl]sulfanyl-1-oxopropan-2-yl]amino]-5-oxopentanoic acid

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]+	541.232676	228.1
[M+Na]+	563.214618	238.8
[M-H]-	539.218124	233.9
[M+NH4]+	558.259223	233.9
[M+K]+	579.188558	224.2
[M+H-H2O]+	523.222660	218.1
[M+HCOO]-	585.223601	218.9
[M+CH3COO]-	599.239251	258.2
[M+Na-2H]-	561.200066	218.9
[M]+	540.22485142	217.4
[M]-	540.22594858	217.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

541.232676

228.1

[M+Na]+

563.214618

238.8

[M-H]-

539.218124

233.9

[M+NH4]+

558.259223

233.9

[M+K]+

579.188558

224.2

[M+H-H2O]+

523.222660

218.1

[M+HCOO]-

585.223601

218.9

[M+CH3COO]-

599.239251

258.2

[M+Na-2H]-

561.200066

218.9

[M]+

540.22485142

217.4

[M]-

540.22594858

217.4

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

Ns00117750

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe