PubChemLite - Bay 60-2770 (C35H33F4NO5)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1CN(CCCCC(=O)O)CCC2=C(C=CC(=C2)F)OCC3=CC=C(C=C3)C4=CC=C(C=C4)C(F)(F)F)C(=O)O

InChI

InChI=1S/C35H33F4NO5/c36-31-16-17-32(45-23-25-6-8-26(9-7-25)27-12-14-30(15-13-27)35(37,38)39)29(21-31)18-20-40(19-2-1-3-33(41)42)22-24-4-10-28(11-5-24)34(43)44/h4-17,21H,1-3,18-20,22-23H2,(H,41,42)(H,43,44)

InChIKey

CRQMDXFUKDWARU-UHFFFAOYSA-N

Compound name

4-[[4-carboxybutyl-[2-[5-fluoro-2-[[4-[4-(trifluoromethyl)phenyl]phenyl]methoxy]phenyl]ethyl]amino]methyl]benzoic 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]+	624.23678	252.4
[M+Na]+	646.21872	254.2
[M-H]-	622.22222	256.7
[M+NH4]+	641.26332	251.3
[M+K]+	662.19266	247.9
[M+H-H2O]+	606.22676	235.8
[M+HCOO]-	668.22770	263.1
[M+CH3COO]-	682.24335	265.4
[M+Na-2H]-	644.20417	246.1
[M]+	623.22895	251.2
[M]-	623.23005	251.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

624.23678

252.4

[M+Na]+

646.21872

254.2

[M-H]-

622.22222

256.7

[M+NH4]+

641.26332

251.3

[M+K]+

662.19266

247.9

[M+H-H2O]+

606.22676

235.8

[M+HCOO]-

668.22770

263.1

[M+CH3COO]-

682.24335

265.4

[M+Na-2H]-

644.20417

246.1

[M]+

623.22895

251.2

[M]-

623.23005

251.2

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

Bay 60-2770

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe