PubChemLite - Chembl387003 (C25H25N3O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1ON=C2OC)/C(=C\CCN3CCOC3=O)/C4=CC5=C(C(=C4)C)ON(C5=O)C

InChI

InChI=1S/C25H25N3O6/c1-14-10-16(12-19-21(14)33-26-23(19)31-4)18(6-5-7-28-8-9-32-25(28)30)17-11-15(2)22-20(13-17)24(29)27(3)34-22/h6,10-13H,5,7-9H2,1-4H3/b18-6+

InChIKey

ALAINYAPRRKJAS-NGYBGAFCSA-N

Compound name

5-[(E)-1-(3-methoxy-7-methyl-1,2-benzoxazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2,7-dimethyl-1,2-benzoxazol-3-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]+	464.18163	211.4
[M+Na]+	486.16357	223.1
[M-H]-	462.16707	223.8
[M+NH4]+	481.20817	219.6
[M+K]+	502.13751	221.3
[M+H-H2O]+	446.17161	205.0
[M+HCOO]-	508.17255	228.4
[M+CH3COO]-	522.18820	222.1
[M+Na-2H]-	484.14902	206.5
[M]+	463.17380	223.5
[M]-	463.17490	223.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

464.18163

211.4

[M+Na]+

486.16357

223.1

[M-H]-

462.16707

223.8

[M+NH4]+

481.20817

219.6

[M+K]+

502.13751

221.3

[M+H-H2O]+

446.17161

205.0

[M+HCOO]-

508.17255

228.4

[M+CH3COO]-

522.18820

222.1

[M+Na-2H]-

484.14902

206.5

[M]+

463.17380

223.5

[M]-

463.17490

223.5

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

Chembl387003

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe