71455-69-1 (C26H34N2O7)

Structural Information

Molecular Formula

SMILES

CC1=C(C(=CC=C1)C)N(CCCC(=O)NCCCC(=O)O)C(=O)C2=CC(=C(C(=C2)OC)OC)OC

InChI

InChI=1S/C26H34N2O7/c1-17-9-6-10-18(2)24(17)28(14-8-11-22(29)27-13-7-12-23(30)31)26(32)19-15-20(33-3)25(35-5)21(16-19)34-4/h6,9-10,15-16H,7-8,11-14H2,1-5H3,(H,27,29)(H,30,31)

InChIKey

WERXNDIDOBSEFG-UHFFFAOYSA-N

Compound name

4-[4-(2,6-dimethyl-N-(3,4,5-trimethoxybenzoyl)anilino)butanoylamino]butanoic acid

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]+	487.243876	218.4
[M+Na]+	509.225818	221.0
[M-H]-	485.229324	224.4
[M+NH4]+	504.270423	224.9
[M+K]+	525.199758	220.5
[M+H-H2O]+	469.233860	208.1
[M+HCOO]-	531.234801	238.4
[M+CH3COO]-	545.250451	248.7
[M+Na-2H]-	507.211266	213.5
[M]+	486.23605142	227.3
[M]-	486.23714858	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.243876

218.4

[M+Na]+

509.225818

221.0

[M-H]-

485.229324

224.4

[M+NH4]+

504.270423

224.9

[M+K]+

525.199758

220.5

[M+H-H2O]+

469.233860

208.1

[M+HCOO]-

531.234801

238.4

[M+CH3COO]-

545.250451

248.7

[M+Na-2H]-

507.211266

213.5

[M]+

486.23605142

227.3

[M]-

486.23714858

227.3

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

71455-69-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe