Ns00117010 (C20H27N5O8S)

Structural Information

Molecular Formula

SMILES

CC1=C(N2C(=C(C(=O)N2C1=O)C)CSCC(C(=O)CNC(=O)O)NC(=O)CCC(C(=O)O)N)C

InChI

InChI=1S/C20H27N5O8S/c1-9-11(3)24-14(10(2)18(29)25(24)17(9)28)8-34-7-13(15(26)6-22-20(32)33)23-16(27)5-4-12(21)19(30)31/h12-13,22H,4-8,21H2,1-3H3,(H,23,27)(H,30,31)(H,32,33)

InChIKey

ZTZDOPADIRRVJM-UHFFFAOYSA-N

Compound name

2-amino-5-[[4-(carboxyamino)-3-oxo-1-[(1,2,6-trimethyl-3,5-dioxopyrazolo[1,2-a]pyrazol-7-yl)methylsulfanyl]butan-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]+	498.165296	213.4
[M+Na]+	520.147238	216.6
[M-H]-	496.150744	213.3
[M+NH4]+	515.191843	220.0
[M+K]+	536.121178	215.4
[M+H-H2O]+	480.155280	207.1
[M+HCOO]-	542.156221	224.8
[M+CH3COO]-	556.171871	245.7
[M+Na-2H]-	518.132686	205.8
[M]+	497.15747142	220.8
[M]-	497.15856858	220.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.165296

213.4

[M+Na]+

520.147238

216.6

[M-H]-

496.150744

213.3

[M+NH4]+

515.191843

220.0

[M+K]+

536.121178

215.4

[M+H-H2O]+

480.155280

207.1

[M+HCOO]-

542.156221

224.8

[M+CH3COO]-

556.171871

245.7

[M+Na-2H]-

518.132686

205.8

[M]+

497.15747142

220.8

[M]-

497.15856858

220.8

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

Ns00117010

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe