PubChemLite - Granotapide (C39H37F3N2O8)

Structural Information

Molecular Formula

SMILES

CCOC(=O)C(COC(=O)CC1=CC(=C(C=C1)NC(=O)C2=CC=CC=C2C3=CC=C(C=C3)C(F)(F)F)C(=O)N(C)C)(C4=CC=CC=C4)C(=O)OCC

InChI

InChI=1S/C39H37F3N2O8/c1-5-50-36(48)38(37(49)51-6-2,27-12-8-7-9-13-27)24-52-33(45)23-25-16-21-32(31(22-25)35(47)44(3)4)43-34(46)30-15-11-10-14-29(30)26-17-19-28(20-18-26)39(40,41)42/h7-22H,5-6,23-24H2,1-4H3,(H,43,46)

InChIKey

FPUQGCOBYOXAED-UHFFFAOYSA-N

Compound name

diethyl 2-[[2-[3-(dimethylcarbamoyl)-4-[[2-[4-(trifluoromethyl)phenyl]benzoyl]amino]phenyl]acetyl]oxymethyl]-2-phenylpropanedioate

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]+	719.25748	267.2
[M+Na]+	741.23942	265.7
[M-H]-	717.24292	274.9
[M+NH4]+	736.28402	262.5
[M+K]+	757.21336	265.5
[M+H-H2O]+	701.24746	251.4
[M+HCOO]-	763.24840	278.3
[M+CH3COO]-	777.26405	285.8
[M+Na-2H]-	739.22487	262.2
[M]+	718.24965	270.2
[M]-	718.25075	270.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

719.25748

267.2

[M+Na]+

741.23942

265.7

[M-H]-

717.24292

274.9

[M+NH4]+

736.28402

262.5

[M+K]+

757.21336

265.5

[M+H-H2O]+

701.24746

251.4

[M+HCOO]-

763.24840

278.3

[M+CH3COO]-

777.26405

285.8

[M+Na-2H]-

739.22487

262.2

[M]+

718.24965

270.2

[M]-

718.25075

270.2

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

Granotapide

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe