PubChemLite - Unii-nan95bh0rh (C23H28ClN7O4S)

Structural Information

Molecular Formula

SMILES

CNC(=O)[C@H]1CC[C@@H]([C@@H](C1)NC(=O)C2=NC3=C(S2)CN(CC3)C)NC(=O)C(=O)NC4=NC=C(C=C4)Cl

InChI

InChI=1S/C23H28ClN7O4S/c1-25-19(32)12-3-5-14(27-20(33)21(34)30-18-6-4-13(24)10-26-18)16(9-12)28-22(35)23-29-15-7-8-31(2)11-17(15)36-23/h4,6,10,12,14,16H,3,5,7-9,11H2,1-2H3,(H,25,32)(H,27,33)(H,28,35)(H,26,30,34)/t12-,14-,16+/m0/s1

InChIKey

XEESEADVQCJXSF-DUVNUKRYSA-N

Compound name

N'-(5-chloropyridin-2-yl)-N-[(1S,2R,4S)-4-(methylcarbamoyl)-2-[(5-methyl-6,7-dihydro-4H-[1,3]thiazolo[5,4-c]pyridine-2-carbonyl)amino]cyclohexyl]oxamide

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]+	534.16848	217.5
[M+Na]+	556.15042	218.5
[M-H]-	532.15392	223.1
[M+NH4]+	551.19502	221.4
[M+K]+	572.12436	214.2
[M+H-H2O]+	516.15846	208.8
[M+HCOO]-	578.15940	222.1
[M+CH3COO]-	592.17505	252.2
[M+Na-2H]-	554.13587	214.8
[M]+	533.16065	216.2
[M]-	533.16175	216.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

534.16848

217.5

[M+Na]+

556.15042

218.5

[M-H]-

532.15392

223.1

[M+NH4]+

551.19502

221.4

[M+K]+

572.12436

214.2

[M+H-H2O]+

516.15846

208.8

[M+HCOO]-

578.15940

222.1

[M+CH3COO]-

592.17505

252.2

[M+Na-2H]-

554.13587

214.8

[M]+

533.16065

216.2

[M]-

533.16175

216.2

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

Unii-nan95bh0rh

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe