PubChemLite - 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]+	487.24388	218.4
[M+Na]+	509.22582	221.0
[M-H]-	485.22932	224.4
[M+NH4]+	504.27042	224.9
[M+K]+	525.19976	220.5
[M+H-H2O]+	469.23386	208.1
[M+HCOO]-	531.23480	238.4
[M+CH3COO]-	545.25045	248.7
[M+Na-2H]-	507.21127	213.5
[M]+	486.23605	227.3
[M]-	486.23715	227.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

487.24388

218.4

[M+Na]+

509.22582

221.0

[M-H]-

485.22932

224.4

[M+NH4]+

504.27042

224.9

[M+K]+

525.19976

220.5

[M+H-H2O]+

469.23386

208.1

[M+HCOO]-

531.23480

238.4

[M+CH3COO]-

545.25045

248.7

[M+Na-2H]-

507.21127

213.5

[M]+

486.23605

227.3

[M]-

486.23715

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

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