PubChemLite - Chembl234341 (C18H19N9O6S2)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)[N+](=O)[O-])C(=O)NN2C(=NN=C2SCC(=O)NN)CC3=CSC(=N3)NCCC(=O)O

InChI

InChI=1S/C18H19N9O6S2/c19-22-14(28)9-35-18-24-23-13(7-11-8-34-17(21-11)20-5-4-15(29)30)26(18)25-16(31)10-2-1-3-12(6-10)27(32)33/h1-3,6,8H,4-5,7,9,19H2,(H,20,21)(H,22,28)(H,25,31)(H,29,30)

InChIKey

PDTWQTHOPWKJGL-UHFFFAOYSA-N

Compound name

3-[[4-[[5-(2-hydrazinyl-2-oxoethyl)sulfanyl-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]methyl]-1,3-thiazol-2-yl]amino]propanoic 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]+	522.09725	201.5
[M+Na]+	544.07919	203.1
[M-H]-	520.08269	206.0
[M+NH4]+	539.12379	202.8
[M+K]+	560.05313	193.8
[M+H-H2O]+	504.08723	196.4
[M+HCOO]-	566.08817	214.2
[M+CH3COO]-	580.10382	237.7
[M+Na-2H]-	542.06464	206.1
[M]+	521.08942	201.6
[M]-	521.09052	201.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

522.09725

201.5

[M+Na]+

544.07919

203.1

[M-H]-

520.08269

206.0

[M+NH4]+

539.12379

202.8

[M+K]+

560.05313

193.8

[M+H-H2O]+

504.08723

196.4

[M+HCOO]-

566.08817

214.2

[M+CH3COO]-

580.10382

237.7

[M+Na-2H]-

542.06464

206.1

[M]+

521.08942

201.6

[M]-

521.09052

201.6

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

Chembl234341

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe