PubChemLite - 153804-34-3 (C38H55N3O6S)

Structural Information

Molecular Formula

SMILES

C1CCC2(C1)CC(=O)N(C(=O)C2)CCCCN(CCCCN3C(=O)CC4(CCCC4)CC3=O)CC(COC5=CC=CC6=C5SCCC6)O

InChI

InChI=1S/C38H55N3O6S/c42-30(28-47-31-13-9-11-29-12-10-22-48-36(29)31)27-39(18-5-7-20-40-32(43)23-37(24-33(40)44)14-1-2-15-37)19-6-8-21-41-34(45)25-38(26-35(41)46)16-3-4-17-38/h9,11,13,30,42H,1-8,10,12,14-28H2

InChIKey

FBDSOPYSQMNGTO-UHFFFAOYSA-N

Compound name

8-[4-[[3-(3,4-dihydro-2H-thiochromen-8-yloxy)-2-hydroxypropyl]-[4-(7,9-dioxo-8-azaspiro[4.5]decan-8-yl)butyl]amino]butyl]-8-azaspiro[4.5]decane-7,9-dione

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]+	682.38844	258.6
[M+Na]+	704.37038	253.3
[M-H]-	680.37388	264.6
[M+NH4]+	699.41498	262.3
[M+K]+	720.34432	249.0
[M+H-H2O]+	664.37842	248.6
[M+HCOO]-	726.37936	256.2
[M+CH3COO]-	740.39501	272.1
[M+Na-2H]-	702.35583	248.1
[M]+	681.38061	253.4
[M]-	681.38171	253.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

682.38844

258.6

[M+Na]+

704.37038

253.3

[M-H]-

680.37388

264.6

[M+NH4]+

699.41498

262.3

[M+K]+

720.34432

249.0

[M+H-H2O]+

664.37842

248.6

[M+HCOO]-

726.37936

256.2

[M+CH3COO]-

740.39501

272.1

[M+Na-2H]-

702.35583

248.1

[M]+

681.38061

253.4

[M]-

681.38171

253.4

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

153804-34-3

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe