PubChemLite - 135261-88-0 (C32H33FN4O2S)

Structural Information

Molecular Formula

SMILES

C1CN(CCC12C(=O)N(CN2C3=CC=CC=C3)CCC4=CC=C(C=C4)N=C=S)CCCC(=O)C5=CC=C(C=C5)F

InChI

InChI=1S/C32H33FN4O2S/c33-27-12-10-26(11-13-27)30(38)7-4-19-35-21-17-32(18-22-35)31(39)36(24-37(32)29-5-2-1-3-6-29)20-16-25-8-14-28(15-9-25)34-23-40/h1-3,5-6,8-15H,4,7,16-22,24H2

InChIKey

UWMHXIDTSXFMCR-UHFFFAOYSA-N

Compound name

8-[4-(4-fluorophenyl)-4-oxobutyl]-3-[2-(4-isothiocyanatophenyl)ethyl]-1-phenyl-1,3,8-triazaspiro[4.5]decan-4-one

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]+	557.23811	236.7
[M+Na]+	579.22005	240.6
[M-H]-	555.22355	245.4
[M+NH4]+	574.26465	240.7
[M+K]+	595.19399	231.2
[M+H-H2O]+	539.22809	222.2
[M+HCOO]-	601.22903	245.2
[M+CH3COO]-	615.24468	240.9
[M+Na-2H]-	577.20550	230.6
[M]+	556.23028	233.9
[M]-	556.23138	233.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

557.23811

236.7

[M+Na]+

579.22005

240.6

[M-H]-

555.22355

245.4

[M+NH4]+

574.26465

240.7

[M+K]+

595.19399

231.2

[M+H-H2O]+

539.22809

222.2

[M+HCOO]-

601.22903

245.2

[M+CH3COO]-

615.24468

240.9

[M+Na-2H]-

577.20550

230.6

[M]+

556.23028

233.9

[M]-

556.23138

233.9

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

135261-88-0

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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