PubChemLite - Pco371 (C29H32F3N5O6S)

Structural Information

Molecular Formula

SMILES

CC1=CC(=CC(=C1CCS(=O)(=O)N2CCC3(CC2)C(=O)NC(=N3)C4=CC=C(C=C4)OC(F)(F)F)C)N5C(=O)NC(=O)C5(C)C

InChI

InChI=1S/C29H32F3N5O6S/c1-17-15-20(37-26(40)34-24(38)27(37,3)4)16-18(2)22(17)9-14-44(41,42)36-12-10-28(11-13-36)25(39)33-23(35-28)19-5-7-21(8-6-19)43-29(30,31)32/h5-8,15-16H,9-14H2,1-4H3,(H,33,35,39)(H,34,38,40)

InChIKey

LDZJFVOUPUFOHX-UHFFFAOYSA-N

Compound name

1-[3,5-dimethyl-4-[2-[[4-oxo-2-[4-(trifluoromethoxy)phenyl]-1,3,8-triazaspiro[4.5]dec-1-en-8-yl]sulfonyl]ethyl]phenyl]-5,5-dimethylimidazolidine-2,4-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]+	636.20978	245.0
[M+Na]+	658.19172	252.2
[M-H]-	634.19522	248.1
[M+NH4]+	653.23632	246.4
[M+K]+	674.16566	245.6
[M+H-H2O]+	618.19976	234.9
[M+HCOO]-	680.20070	242.9
[M+CH3COO]-	694.21635	256.3
[M+Na-2H]-	656.17717	239.4
[M]+	635.20195	242.9
[M]-	635.20305	242.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

636.20978

245.0

[M+Na]+

658.19172

252.2

[M-H]-

634.19522

248.1

[M+NH4]+

653.23632

246.4

[M+K]+

674.16566

245.6

[M+H-H2O]+

618.19976

234.9

[M+HCOO]-

680.20070

242.9

[M+CH3COO]-

694.21635

256.3

[M+Na-2H]-

656.17717

239.4

[M]+

635.20195

242.9

[M]-

635.20305

242.9

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

Pco371

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe