PubChemLite - 834919-19-6 (C22H25ClN6O5S)

Structural Information

Molecular Formula

SMILES

CN1CCC2=C(C1)SC(=N2)C(=O)N[C@@H]3C[C@H](CC[C@@H]3NC(=O)C(=O)NC4=NC=C(C=C4)Cl)C(=O)O

InChI

InChI=1S/C22H25ClN6O5S/c1-29-7-6-14-16(10-29)35-21(27-14)20(32)26-15-8-11(22(33)34)2-4-13(15)25-18(30)19(31)28-17-5-3-12(23)9-24-17/h3,5,9,11,13,15H,2,4,6-8,10H2,1H3,(H,25,30)(H,26,32)(H,33,34)(H,24,28,31)/t11-,13-,15+/m0/s1

InChIKey

QPYMJNYAASVNAP-CORIIIEPSA-N

Compound name

(1S,3R,4S)-4-[[2-[(5-chloropyridin-2-yl)amino]-2-oxoacetyl]amino]-3-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexane-1-carboxylic 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]+	521.13688	212.2
[M+Na]+	543.11882	213.7
[M-H]-	519.12232	216.7
[M+NH4]+	538.16342	216.1
[M+K]+	559.09276	209.4
[M+H-H2O]+	503.12686	204.2
[M+HCOO]-	565.12780	214.8
[M+CH3COO]-	579.14345	245.0
[M+Na-2H]-	541.10427	209.0
[M]+	520.12905	210.9
[M]-	520.13015	210.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

521.13688

212.2

[M+Na]+

543.11882

213.7

[M-H]-

519.12232

216.7

[M+NH4]+

538.16342

216.1

[M+K]+

559.09276

209.4

[M+H-H2O]+

503.12686

204.2

[M+HCOO]-

565.12780

214.8

[M+CH3COO]-

579.14345

245.0

[M+Na-2H]-

541.10427

209.0

[M]+

520.12905

210.9

[M]-

520.13015

210.9

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

834919-19-6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe