PubChemLite - Sar-114137 (C25H34N4O7S)

Structural Information

Molecular Formula

SMILES

CC[C@@H](C(=O)C1=NOC(=N1)C2=CC=CC=C2)NC(=O)C(CC(=O)N3CCOCC3)CS(=O)(=O)CC(C)C

InChI

InChI=1S/C25H34N4O7S/c1-4-20(22(31)23-27-25(36-28-23)18-8-6-5-7-9-18)26-24(32)19(16-37(33,34)15-17(2)3)14-21(30)29-10-12-35-13-11-29/h5-9,17,19-20H,4,10-16H2,1-3H3,(H,26,32)/t19?,20-/m0/s1

InChIKey

IUMMRYVGHFJSRD-ANYOKISRSA-N

Compound name

2-(2-methylpropylsulfonylmethyl)-4-morpholin-4-yl-4-oxo-N-[(2S)-1-oxo-1-(5-phenyl-1,2,4-oxadiazol-3-yl)butan-2-yl]butanamide

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]+	535.22212	223.4
[M+Na]+	557.20406	222.3
[M-H]-	533.20756	228.9
[M+NH4]+	552.24866	222.3
[M+K]+	573.17800	222.8
[M+H-H2O]+	517.21210	214.0
[M+HCOO]-	579.21304	227.5
[M+CH3COO]-	593.22869	245.2
[M+Na-2H]-	555.18951	218.8
[M]+	534.21429	227.0
[M]-	534.21539	227.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

535.22212

223.4

[M+Na]+

557.20406

222.3

[M-H]-

533.20756

228.9

[M+NH4]+

552.24866

222.3

[M+K]+

573.17800

222.8

[M+H-H2O]+

517.21210

214.0

[M+HCOO]-

579.21304

227.5

[M+CH3COO]-

593.22869

245.2

[M+Na-2H]-

555.18951

218.8

[M]+

534.21429

227.0

[M]-

534.21539

227.0

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

Sar-114137

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe