S1pr1-mo-1 (C25H29N3O3)

Structural Information

Molecular Formula

SMILES

CC(C)CC1=CC=C(C=C1)C2=NC(=NO2)C3=CC=C(C=C3)C(C)NC4CC(C4)C(=O)O

InChI

InChI=1S/C25H29N3O3/c1-15(2)12-17-4-6-20(7-5-17)24-27-23(28-31-24)19-10-8-18(9-11-19)16(3)26-22-13-21(14-22)25(29)30/h4-11,15-16,21-22,26H,12-14H2,1-3H3,(H,29,30)

InChIKey

JRZJZOSWCNBQFS-UHFFFAOYSA-N

Compound name

3-[1-[4-[5-[4-(2-methylpropyl)phenyl]-1,2,4-oxadiazol-3-yl]phenyl]ethylamino]cyclobutane-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]+	420.228176	204.8
[M+Na]+	442.210118	206.6
[M-H]-	418.213624	213.4
[M+NH4]+	437.254723	204.5
[M+K]+	458.184058	206.4
[M+H-H2O]+	402.218160	188.2
[M+HCOO]-	464.219101	219.0
[M+CH3COO]-	478.234751	231.5
[M+Na-2H]-	440.195566	200.3
[M]+	419.22035142	213.5
[M]-	419.22144858	213.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.228176

204.8

[M+Na]+

442.210118

206.6

[M-H]-

418.213624

213.4

[M+NH4]+

437.254723

204.5

[M+K]+

458.184058

206.4

[M+H-H2O]+

402.218160

188.2

[M+HCOO]-

464.219101

219.0

[M+CH3COO]-

478.234751

231.5

[M+Na-2H]-

440.195566

200.3

[M]+

419.22035142

213.5

[M]-

419.22144858

213.5

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

S1pr1-mo-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe