PubChemLite - Chembl212448 (C26H29NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC2=C1OC(=O)N2C)/C(=C\CCCC(=O)OC)/C3=CC(=C(C(=C3)C)OC)C(=O)OC

InChI

InChI=1S/C26H29NO7/c1-15-11-17(13-20(23(15)32-5)25(29)33-6)19(9-7-8-10-22(28)31-4)18-12-16(2)24-21(14-18)27(3)26(30)34-24/h9,11-14H,7-8,10H2,1-6H3/b19-9-

InChIKey

CGPUDIUUVSBGLW-OCKHKDLRSA-N

Compound name

methyl 5-[(Z)-1-(3,7-dimethyl-2-oxo-1,3-benzoxazol-5-yl)-6-methoxy-6-oxohex-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]+	468.20168	212.1
[M+Na]+	490.18362	221.0
[M-H]-	466.18712	220.3
[M+NH4]+	485.22822	221.1
[M+K]+	506.15756	219.1
[M+H-H2O]+	450.19166	203.5
[M+HCOO]-	512.19260	230.8
[M+CH3COO]-	526.20825	238.8
[M+Na-2H]-	488.16907	208.2
[M]+	467.19385	225.2
[M]-	467.19495	225.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

468.20168

212.1

[M+Na]+

490.18362

221.0

[M-H]-

466.18712

220.3

[M+NH4]+

485.22822

221.1

[M+K]+

506.15756

219.1

[M+H-H2O]+

450.19166

203.5

[M+HCOO]-

512.19260

230.8

[M+CH3COO]-

526.20825

238.8

[M+Na-2H]-

488.16907

208.2

[M]+

467.19385

225.2

[M]-

467.19495

225.2

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

Chembl212448

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe