PubChemLite - Einecs 245-858-9 (C28H18N2O6)

Structural Information

Molecular Formula

SMILES

COC(=O)C1=CC2=C(C=C1)OC(=N2)C3=CC=C(C4=CC=CC=C43)C5=NC6=C(O5)C=CC(=C6)C(=O)OC

InChI

InChI=1S/C28H18N2O6/c1-33-27(31)15-7-11-23-21(13-15)29-25(35-23)19-9-10-20(18-6-4-3-5-17(18)19)26-30-22-14-16(28(32)34-2)8-12-24(22)36-26/h3-14H,1-2H3

InChIKey

GHSQUTFRTKIVBU-UHFFFAOYSA-N

Compound name

methyl 2-[4-(5-methoxycarbonyl-1,3-benzoxazol-2-yl)naphthalen-1-yl]-1,3-benzoxazole-5-carboxylate

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]+	479.12378	213.1
[M+Na]+	501.10572	224.1
[M-H]-	477.10922	226.5
[M+NH4]+	496.15032	221.3
[M+K]+	517.07966	221.8
[M+H-H2O]+	461.11376	203.5
[M+HCOO]-	523.11470	231.4
[M+CH3COO]-	537.13035	223.4
[M+Na-2H]-	499.09117	214.2
[M]+	478.11595	224.3
[M]-	478.11705	224.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

479.12378

213.1

[M+Na]+

501.10572

224.1

[M-H]-

477.10922

226.5

[M+NH4]+

496.15032

221.3

[M+K]+

517.07966

221.8

[M+H-H2O]+

461.11376

203.5

[M+HCOO]-

523.11470

231.4

[M+CH3COO]-

537.13035

223.4

[M+Na-2H]-

499.09117

214.2

[M]+

478.11595

224.3

[M]-

478.11705

224.3

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

Einecs 245-858-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe