819812-18-5 (C30H42N2O9)

Structural Information

Molecular Formula

SMILES

CCC1=C(C(=C(C=C1O)O)C(=O)C2=CC(=C(C=C2)OCCN3CCOCC3)OC)CC(=O)N(CCOC)CCOC

InChI

InChI=1S/C30H42N2O9/c1-5-22-23(19-28(35)32(11-13-37-2)12-14-38-3)29(25(34)20-24(22)33)30(36)21-6-7-26(27(18-21)39-4)41-17-10-31-8-15-40-16-9-31/h6-7,18,20,33-34H,5,8-17,19H2,1-4H3

InChIKey

VFUXSYAXEKYYMB-UHFFFAOYSA-N

Compound name

2-[2-ethyl-3,5-dihydroxy-6-[3-methoxy-4-(2-morpholin-4-ylethoxy)benzoyl]phenyl]-N,N-bis(2-methoxyethyl)acetamide

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]+	575.296276	239.4
[M+Na]+	597.278218	238.9
[M-H]-	573.281724	245.2
[M+NH4]+	592.322823	238.4
[M+K]+	613.252158	239.6
[M+H-H2O]+	557.286260	226.9
[M+HCOO]-	619.287201	251.2
[M+CH3COO]-	633.302851	259.3
[M+Na-2H]-	595.263666	233.3
[M]+	574.28845142	247.3
[M]-	574.28954858	247.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

575.296276

239.4

[M+Na]+

597.278218

238.9

[M-H]-

573.281724

245.2

[M+NH4]+

592.322823

238.4

[M+K]+

613.252158

239.6

[M+H-H2O]+

557.286260

226.9

[M+HCOO]-

619.287201

251.2

[M+CH3COO]-

633.302851

259.3

[M+Na-2H]-

595.263666

233.3

[M]+

574.28845142

247.3

[M]-

574.28954858

247.3

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

819812-18-5

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe