PubChemLite - Schembl3459521 (C40H51N5O4S)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C40H51N5O4S/c1-5-7-22-48-23-24-49-36-15-10-31(11-16-36)32-12-19-38-34(25-32)26-33(9-8-21-44(38)27-30(3)4)40(46)42-35-13-17-37(18-14-35)50(47)28-39-43-41-29-45(39)20-6-2/h10-19,25-26,29-30H,5-9,20-24,27-28H2,1-4H3,(H,42,46)/b33-26+/t50-/m0/s1

InChIKey

AQXIPTPSJDOCRP-BPHJURSZSA-N

Compound name

(5E)-8-[4-(2-butoxyethoxy)phenyl]-1-(2-methylpropyl)-N-[4-[(S)-(4-propyl-1,2,4-triazol-3-yl)methylsulfinyl]phenyl]-3,4-dihydro-2H-1-benzazocine-5-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]+	698.37343	217.9
[M+Na]+	720.35537	219.4
[M-H]-	696.35887	220.8
[M+NH4]+	715.39997	215.9
[M+K]+	736.32931	216.7
[M+H-H2O]+	680.36341	210.4
[M+HCOO]-	742.36435	219.9
[M+CH3COO]-	756.38000	263.9
[M+Na-2H]-	718.34082	211.1
[M]+	697.36560	220.2
[M]-	697.36670	220.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

698.37343

217.9

[M+Na]+

720.35537

219.4

[M-H]-

696.35887

220.8

[M+NH4]+

715.39997

215.9

[M+K]+

736.32931

216.7

[M+H-H2O]+

680.36341

210.4

[M+HCOO]-

742.36435

219.9

[M+CH3COO]-

756.38000

263.9

[M+Na-2H]-

718.34082

211.1

[M]+

697.36560

220.2

[M]-

697.36670

220.2

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

Schembl3459521

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe