Chembl3988901 (C22H26N4O6S)

Structural Information

Molecular Formula

SMILES

C1=CC=NC(=C1)C2=CC=C(C=C2)CSC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C22H26N4O6S/c23-16(22(31)32)8-9-19(27)26-18(21(30)25-11-20(28)29)13-33-12-14-4-6-15(7-5-14)17-3-1-2-10-24-17/h1-7,10,16,18H,8-9,11-13,23H2,(H,25,30)(H,26,27)(H,28,29)(H,31,32)/t16-,18-/m0/s1

InChIKey

OOKMDHDJLHIQPI-WMZOPIPTSA-N

Compound name

(2S)-2-amino-5-[[(2R)-1-(carboxymethylamino)-1-oxo-3-[(4-pyridin-2-ylphenyl)methylsulfanyl]propan-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]+	475.164596	208.7
[M+Na]+	497.146538	206.9
[M-H]-	473.150044	208.9
[M+NH4]+	492.191143	211.3
[M+K]+	513.120478	203.8
[M+H-H2O]+	457.154580	198.6
[M+HCOO]-	519.155521	219.1
[M+CH3COO]-	533.171171	237.6
[M+Na-2H]-	495.131986	204.7
[M]+	474.15677142	208.5
[M]-	474.15786858	208.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.164596

208.7

[M+Na]+

497.146538

206.9

[M-H]-

473.150044

208.9

[M+NH4]+

492.191143

211.3

[M+K]+

513.120478

203.8

[M+H-H2O]+

457.154580

198.6

[M+HCOO]-

519.155521

219.1

[M+CH3COO]-

533.171171

237.6

[M+Na-2H]-

495.131986

204.7

[M]+

474.15677142

208.5

[M]-

474.15786858

208.5

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

Chembl3988901

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe