PubChemLite - Am-211 (C27H27F3N2O4)

Structural Information

Molecular Formula

SMILES

CCN(CC1=C(C=CC(=C1)C(F)(F)F)C2=C(C=CC(=C2)CC(=O)O)OC)C(=O)NCC3=CC=CC=C3

InChI

InChI=1S/C27H27F3N2O4/c1-3-32(26(35)31-16-18-7-5-4-6-8-18)17-20-15-21(27(28,29)30)10-11-22(20)23-13-19(14-25(33)34)9-12-24(23)36-2/h4-13,15H,3,14,16-17H2,1-2H3,(H,31,35)(H,33,34)

InChIKey

OPXIRFWNLBDKQB-UHFFFAOYSA-N

Compound name

2-[3-[2-[[benzylcarbamoyl(ethyl)amino]methyl]-4-(trifluoromethyl)phenyl]-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]+	501.19958	220.7
[M+Na]+	523.18152	224.4
[M-H]-	499.18502	225.8
[M+NH4]+	518.22612	226.1
[M+K]+	539.15546	220.0
[M+H-H2O]+	483.18956	207.3
[M+HCOO]-	545.19050	237.0
[M+CH3COO]-	559.20615	247.1
[M+Na-2H]-	521.16697	218.2
[M]+	500.19175	220.1
[M]-	500.19285	220.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

501.19958

220.7

[M+Na]+

523.18152

224.4

[M-H]-

499.18502

225.8

[M+NH4]+

518.22612

226.1

[M+K]+

539.15546

220.0

[M+H-H2O]+

483.18956

207.3

[M+HCOO]-

545.19050

237.0

[M+CH3COO]-

559.20615

247.1

[M+Na-2H]-

521.16697

218.2

[M]+

500.19175

220.1

[M]-

500.19285

220.1

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

Am-211

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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