PubChemLite - Ns00117917 (C20H25N6O10S2)

Structural Information

Molecular Formula

SMILES

CC1=CC(=NO1)NS(=O)(=O)C2=CC=C(C=C2)[N+](=O)SC[C@@H](C(=O)NCC(=O)O)NC(=O)CC[C@@H](C(=O)O)N

InChI

InChI=1S/C20H24N6O10S2/c1-11-8-16(24-36-11)25-38(34,35)13-4-2-12(3-5-13)26(33)37-10-15(19(30)22-9-18(28)29)23-17(27)7-6-14(21)20(31)32/h2-5,8,14-15H,6-7,9-10,21H2,1H3,(H4-,22,23,24,25,27,28,29,30,31,32)/p+1/t14-,15-/m0/s1

InChIKey

RGKYMTSLWPUAKY-GJZGRUSLSA-O

Compound name

[(2R)-2-[[(4S)-4-amino-4-carboxybutanoyl]amino]-3-(carboxymethylamino)-3-oxopropyl]sulfanyl-[4-[(5-methyl-1,2-oxazol-3-yl)sulfamoyl]phenyl]-oxoazanium

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]+	574.11464	229.1
[M+Na]+	596.09658	235.7
[M-H]-	572.10008	230.2
[M+NH4]+	591.14118	234.3
[M+K]+	612.07052	231.7
[M+H-H2O]+	556.10462	215.3
[M+HCOO]-	618.10556	235.8
[M+CH3COO]-	632.12121	249.3
[M+Na-2H]-	594.08203	255.2
[M]+	573.10681	275.6
[M]-	573.10791	275.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

574.11464

229.1

[M+Na]+

596.09658

235.7

[M-H]-

572.10008

230.2

[M+NH4]+

591.14118

234.3

[M+K]+

612.07052

231.7

[M+H-H2O]+

556.10462

215.3

[M+HCOO]-

618.10556

235.8

[M+CH3COO]-

632.12121

249.3

[M+Na-2H]-

594.08203

255.2

[M]+

573.10681

275.6

[M]-

573.10791

275.6

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

Ns00117917

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe