PubChemLite - Chembl514984 (C25H26N2O6)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1ON=C2OC)/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)33-26-24(19)31-5)18(8-6-7-9-21(28)30-4)17-11-15(2)23-20(13-17)27(3)25(29)32-23/h8,10-13H,6-7,9H2,1-5H3/b18-8-

InChIKey

WAPWHHZECGQMDY-LSCVHKIXSA-N

Compound name

methyl (Z)-6-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-(3-methoxy-7-methyl-1,2-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	210.9
[M+Na]+	473.16830	222.4
[M-H]-	449.17180	220.3
[M+NH4]+	468.21290	220.8
[M+K]+	489.14224	220.1
[M+H-H2O]+	433.17634	203.2
[M+HCOO]-	495.17728	230.0
[M+CH3COO]-	509.19293	234.5
[M+Na-2H]-	471.15375	208.9
[M]+	450.17853	225.3
[M]-	450.17963	225.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

451.18636

210.9

[M+Na]+

473.16830

222.4

[M-H]-

449.17180

220.3

[M+NH4]+

468.21290

220.8

[M+K]+

489.14224

220.1

[M+H-H2O]+

433.17634

203.2

[M+HCOO]-

495.17728

230.0

[M+CH3COO]-

509.19293

234.5

[M+Na-2H]-

471.15375

208.9

[M]+

450.17853

225.3

[M]-

450.17963

225.3

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

Chembl514984

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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