PubChemLite - Chembl4535556 (C19H26N4O6S)

Structural Information

Molecular Formula

SMILES

COCCNC(=O)CC[C@@H](C1=NN=C(O1)C2=CC=CC=C2OC)NS(=O)(=O)C3CC3

InChI

InChI=1S/C19H26N4O6S/c1-27-12-11-20-17(24)10-9-15(23-30(25,26)13-7-8-13)19-22-21-18(29-19)14-5-3-4-6-16(14)28-2/h3-6,13,15,23H,7-12H2,1-2H3,(H,20,24)/t15-/m0/s1

InChIKey

FYAJXXVCAGXKAN-HNNXBMFYSA-N

Compound name

(4S)-4-(cyclopropylsulfonylamino)-N-(2-methoxyethyl)-4-[5-(2-methoxyphenyl)-1,3,4-oxadiazol-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]+	439.16460	198.2
[M+Na]+	461.14654	203.8
[M-H]-	437.15004	206.1
[M+NH4]+	456.19114	200.4
[M+K]+	477.12048	200.2
[M+H-H2O]+	421.15458	189.7
[M+HCOO]-	483.15552	213.9
[M+CH3COO]-	497.17117	229.9
[M+Na-2H]-	459.13199	199.6
[M]+	438.15677	208.2
[M]-	438.15787	208.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

439.16460

198.2

[M+Na]+

461.14654

203.8

[M-H]-

437.15004

206.1

[M+NH4]+

456.19114

200.4

[M+K]+

477.12048

200.2

[M+H-H2O]+

421.15458

189.7

[M+HCOO]-

483.15552

213.9

[M+CH3COO]-

497.17117

229.9

[M+Na-2H]-

459.13199

199.6

[M]+

438.15677

208.2

[M]-

438.15787

208.2

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

Chembl4535556

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe