PubChemLite - Chembl3085312 (C42H54N4O4S)

Structural Information

Molecular Formula

SMILES

CCCCOCCOC1=CC=C(C=C1)C2=CC/3=C(C=C2)N(CCCCC/C(=C3)/C(=O)NC4=CC=C(C=C4)[S@@](=O)CC5=CN=CN5CCC)CCC

InChI

InChI=1S/C42H54N4O4S/c1-4-7-25-49-26-27-50-39-17-12-33(13-18-39)34-14-21-41-36(28-34)29-35(11-9-8-10-24-45(41)22-5-2)42(47)44-37-15-19-40(20-16-37)51(48)31-38-30-43-32-46(38)23-6-3/h12-21,28-30,32H,4-11,22-27,31H2,1-3H3,(H,44,47)/b35-29+/t51-/m0/s1

InChIKey

UGKLSFKNMZXTGK-IUBZCEPUSA-N

Compound name

(7E)-10-[4-(2-butoxyethoxy)phenyl]-1-propyl-N-[4-[(S)-(3-propylimidazol-4-yl)methylsulfinyl]phenyl]-3,4,5,6-tetrahydro-2H-1-benzazecine-7-carboxamide

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]+	711.39388	267.5
[M+Na]+	733.37582	266.6
[M-H]-	709.37932	272.1
[M+NH4]+	728.42042	260.8
[M+K]+	749.34976	259.9
[M+H-H2O]+	693.38386	256.9
[M+HCOO]-	755.38480	273.3
[M+CH3COO]-	769.40045	276.9
[M+Na-2H]-	731.36127	258.7
[M]+	710.38605	270.3
[M]-	710.38715	270.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

711.39388

267.5

[M+Na]+

733.37582

266.6

[M-H]-

709.37932

272.1

[M+NH4]+

728.42042

260.8

[M+K]+

749.34976

259.9

[M+H-H2O]+

693.38386

256.9

[M+HCOO]-

755.38480

273.3

[M+CH3COO]-

769.40045

276.9

[M+Na-2H]-

731.36127

258.7

[M]+

710.38605

270.3

[M]-

710.38715

270.3

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

Chembl3085312

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe