PubChemLite - 870843-42-8 (C25H26FN3O2)

Structural Information

Molecular Formula

SMILES

CC1=CN(C=N1)C2=C(C=C(C=C2)/C=C/3\CCCN(C3=O)[C@@H](C)C4=CC=C(C=C4)F)OC

InChI

InChI=1S/C25H26FN3O2/c1-17-15-28(16-27-17)23-11-6-19(14-24(23)31-3)13-21-5-4-12-29(25(21)30)18(2)20-7-9-22(26)10-8-20/h6-11,13-16,18H,4-5,12H2,1-3H3/b21-13+/t18-/m0/s1

InChIKey

PUOAETJYKQITMO-LANLRWRYSA-N

Compound name

(3E)-1-[(1S)-1-(4-fluorophenyl)ethyl]-3-[[3-methoxy-4-(4-methylimidazol-1-yl)phenyl]methylidene]piperidin-2-one

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]+	420.20818	204.7
[M+Na]+	442.19012	211.3
[M-H]-	418.19362	212.0
[M+NH4]+	437.23472	212.0
[M+K]+	458.16406	203.8
[M+H-H2O]+	402.19816	191.5
[M+HCOO]-	464.19910	218.8
[M+CH3COO]-	478.21475	212.3
[M+Na-2H]-	440.17557	199.4
[M]+	419.20035	202.2
[M]-	419.20145	202.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

420.20818

204.7

[M+Na]+

442.19012

211.3

[M-H]-

418.19362

212.0

[M+NH4]+

437.23472

212.0

[M+K]+

458.16406

203.8

[M+H-H2O]+

402.19816

191.5

[M+HCOO]-

464.19910

218.8

[M+CH3COO]-

478.21475

212.3

[M+Na-2H]-

440.17557

199.4

[M]+

419.20035

202.2

[M]-

419.20145

202.2

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

870843-42-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe