PubChemLite - Chembl215346 (C26H28N2O7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1ON(C2=O)C)/C(=C/CCN3CCOC3=O)/C4=CC(=C(C(=C4)C)OC)C(=O)OC

InChI

InChI=1S/C26H28N2O7/c1-15-11-18(14-21(22(15)32-4)25(30)33-5)19(7-6-8-28-9-10-34-26(28)31)17-12-16(2)23-20(13-17)24(29)27(3)35-23/h7,11-14H,6,8-10H2,1-5H3/b19-7-

InChIKey

XNBBXEBKNPSAJS-GXHLCREISA-N

Compound name

methyl 5-[(Z)-1-(2,7-dimethyl-3-oxo-1,2-benzoxazol-5-yl)-4-(2-oxo-1,3-oxazolidin-3-yl)but-1-enyl]-2-methoxy-3-methylbenzoate

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]+	481.19692	215.3
[M+Na]+	503.17886	224.3
[M-H]-	479.18236	226.3
[M+NH4]+	498.22346	222.5
[M+K]+	519.15280	222.6
[M+H-H2O]+	463.18690	207.3
[M+HCOO]-	525.18784	231.8
[M+CH3COO]-	539.20349	239.9
[M+Na-2H]-	501.16431	209.5
[M]+	480.18909	225.8
[M]-	480.19019	225.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

481.19692

215.3

[M+Na]+

503.17886

224.3

[M-H]-

479.18236

226.3

[M+NH4]+

498.22346

222.5

[M+K]+

519.15280

222.6

[M+H-H2O]+

463.18690

207.3

[M+HCOO]-

525.18784

231.8

[M+CH3COO]-

539.20349

239.9

[M+Na-2H]-

501.16431

209.5

[M]+

480.18909

225.8

[M]-

480.19019

225.8

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

Chembl215346

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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