PubChemLite - Am-461 (C25H33NO5S)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C(=O)NC1=CC(=C(C=C1)OC2=C(C=CC(=C2)CC(=O)O)OC)CSC(C)(C)C

InChI

InChI=1S/C25H33NO5S/c1-24(2,3)23(29)26-18-9-11-19(17(14-18)15-32-25(4,5)6)31-21-12-16(13-22(27)28)8-10-20(21)30-7/h8-12,14H,13,15H2,1-7H3,(H,26,29)(H,27,28)

InChIKey

SDHFXINHZHARIB-UHFFFAOYSA-N

Compound name

2-[3-[2-(tert-butylsulfanylmethyl)-4-(2,2-dimethylpropanoylamino)phenoxy]-4-methoxyphenyl]acetic 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]+	460.21523	212.1
[M+Na]+	482.19717	215.7
[M-H]-	458.20067	216.7
[M+NH4]+	477.24177	220.3
[M+K]+	498.17111	212.3
[M+H-H2O]+	442.20521	203.8
[M+HCOO]-	504.20615	223.2
[M+CH3COO]-	518.22180	235.0
[M+Na-2H]-	480.18262	210.3
[M]+	459.20740	219.3
[M]-	459.20850	219.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

460.21523

212.1

[M+Na]+

482.19717

215.7

[M-H]-

458.20067

216.7

[M+NH4]+

477.24177

220.3

[M+K]+

498.17111

212.3

[M+H-H2O]+

442.20521

203.8

[M+HCOO]-

504.20615

223.2

[M+CH3COO]-

518.22180

235.0

[M+Na-2H]-

480.18262

210.3

[M]+

459.20740

219.3

[M]-

459.20850

219.3

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

Am-461

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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