PubChemLite - Chembl232269 (C18H17N7O6S2)

Structural Information

Molecular Formula

SMILES

CC(=O)NC1=NC(=CS1)CC2=NN=C(N2NC(=O)C3=CC(=CC=C3)[N+](=O)[O-])SCC(=O)OC

InChI

InChI=1S/C18H17N7O6S2/c1-10(26)19-17-20-12(8-32-17)7-14-21-22-18(33-9-15(27)31-2)24(14)23-16(28)11-4-3-5-13(6-11)25(29)30/h3-6,8H,7,9H2,1-2H3,(H,23,28)(H,19,20,26)

InChIKey

RFQXFPOSQNNUOV-UHFFFAOYSA-N

Compound name

methyl 2-[[5-[(2-acetamido-1,3-thiazol-4-yl)methyl]-4-[(3-nitrobenzoyl)amino]-1,2,4-triazol-3-yl]sulfanyl]acetate

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]+	492.07546	205.3
[M+Na]+	514.05740	209.9
[M-H]-	490.06090	211.8
[M+NH4]+	509.10200	209.5
[M+K]+	530.03134	201.2
[M+H-H2O]+	474.06544	200.6
[M+HCOO]-	536.06638	218.1
[M+CH3COO]-	550.08203	229.4
[M+Na-2H]-	512.04285	207.1
[M]+	491.06763	209.4
[M]-	491.06873	209.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

492.07546

205.3

[M+Na]+

514.05740

209.9

[M-H]-

490.06090

211.8

[M+NH4]+

509.10200

209.5

[M+K]+

530.03134

201.2

[M+H-H2O]+

474.06544

200.6

[M+HCOO]-

536.06638

218.1

[M+CH3COO]-

550.08203

229.4

[M+Na-2H]-

512.04285

207.1

[M]+

491.06763

209.4

[M]-

491.06873

209.4

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

Chembl232269

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe