PubChemLite - Chembl214489 (C25H26N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1ON(C2=O)C)/C(=C/CCCC(=O)OC)/C3=CC4=C(C(=C3)C)OC(=O)N4C

InChI

InChI=1S/C25H26N2O6/c1-14-10-16(12-19-22(14)33-27(4)24(19)29)18(8-6-7-9-21(28)31-5)17-11-15(2)23-20(13-17)26(3)25(30)32-23/h8,10-13H,6-7,9H2,1-5H3/b18-8-

InChIKey

OOUKTVSPSJOIOG-LSCVHKIXSA-N

Compound name

methyl (Z)-6-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)hex-5-enoate

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]+	451.18636	210.2
[M+Na]+	473.16830	222.9
[M-H]-	449.17180	220.1
[M+NH4]+	468.21290	220.4
[M+K]+	489.14224	220.0
[M+H-H2O]+	433.17634	202.9
[M+HCOO]-	495.17728	229.5
[M+CH3COO]-	509.19293	235.5
[M+Na-2H]-	471.15375	207.7
[M]+	450.17853	224.5
[M]-	450.17963	224.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18636

210.2

[M+Na]+

473.16830

222.9

[M-H]-

449.17180

220.1

[M+NH4]+

468.21290

220.4

[M+K]+

489.14224

220.0

[M+H-H2O]+

433.17634

202.9

[M+HCOO]-

495.17728

229.5

[M+CH3COO]-

509.19293

235.5

[M+Na-2H]-

471.15375

207.7

[M]+

450.17853

224.5

[M]-

450.17963

224.5

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

Chembl214489

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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