PubChemLite - Bdbm2787 (C28H35NO7)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1OC)C(=O)OC)C(=CCCCC(=O)N(C)C)C2=CC(=C(C(=C2)C)OC)C(=O)OC

InChI

InChI=1S/C28H35NO7/c1-17-13-19(15-22(25(17)33-5)27(31)35-7)21(11-9-10-12-24(30)29(3)4)20-14-18(2)26(34-6)23(16-20)28(32)36-8/h11,13-16H,9-10,12H2,1-8H3

InChIKey

ZKYNQXWZCSUVDN-UHFFFAOYSA-N

Compound name

methyl 5-[6-(dimethylamino)-1-(4-methoxy-3-methoxycarbonyl-5-methylphenyl)-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]+	498.24864	219.5
[M+Na]+	520.23058	223.8
[M-H]-	496.23408	227.2
[M+NH4]+	515.27518	227.0
[M+K]+	536.20452	223.6
[M+H-H2O]+	480.23862	209.9
[M+HCOO]-	542.23956	238.7
[M+CH3COO]-	556.25521	251.5
[M+Na-2H]-	518.21603	212.1
[M]+	497.24081	230.8
[M]-	497.24191	230.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

498.24864

219.5

[M+Na]+

520.23058

223.8

[M-H]-

496.23408

227.2

[M+NH4]+

515.27518

227.0

[M+K]+

536.20452

223.6

[M+H-H2O]+

480.23862

209.9

[M+HCOO]-

542.23956

238.7

[M+CH3COO]-

556.25521

251.5

[M+Na-2H]-

518.21603

212.1

[M]+

497.24081

230.8

[M]-

497.24191

230.8

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

Bdbm2787

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe