PubChemLite - Ta-606 (C33H39N7O6)

Structural Information

Molecular Formula

SMILES

CCCC1=NC2=C(N1CC3=CC=C(C=C3)C4=CC=CC=C4C5=NNN=N5)C(N(CC2)C(=O)C)C(=O)OCOC(=O)OC(CC)CC

InChI

InChI=1S/C33H39N7O6/c1-5-10-28-34-27-17-18-39(21(4)41)30(32(42)44-20-45-33(43)46-24(6-2)7-3)29(27)40(28)19-22-13-15-23(16-14-22)25-11-8-9-12-26(25)31-35-37-38-36-31/h8-9,11-16,24,30H,5-7,10,17-20H2,1-4H3,(H,35,36,37,38)

InChIKey

AUPJUAONGLQOAG-UHFFFAOYSA-N

Compound name

pentan-3-yloxycarbonyloxymethyl 5-acetyl-2-propyl-3-[[4-[2-(2H-tetrazol-5-yl)phenyl]phenyl]methyl]-6,7-dihydro-4H-imidazo[4,5-c]pyridine-4-carboxylate

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]+	630.30348	246.2
[M+Na]+	652.28542	248.6
[M-H]-	628.28892	250.7
[M+NH4]+	647.33002	241.0
[M+K]+	668.25936	243.3
[M+H-H2O]+	612.29346	232.8
[M+HCOO]-	674.29440	252.8
[M+CH3COO]-	688.31005	261.1
[M+Na-2H]-	650.27087	238.0
[M]+	629.29565	252.1
[M]-	629.29675	252.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

630.30348

246.2

[M+Na]+

652.28542

248.6

[M-H]-

628.28892

250.7

[M+NH4]+

647.33002

241.0

[M+K]+

668.25936

243.3

[M+H-H2O]+

612.29346

232.8

[M+HCOO]-

674.29440

252.8

[M+CH3COO]-

688.31005

261.1

[M+Na-2H]-

650.27087

238.0

[M]+

629.29565

252.1

[M]-

629.29675

252.1

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

Ta-606

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe