PubChemLite - L 702958 (C25H27N3O4S)

Structural Information

Molecular Formula

SMILES

CS(=O)(=O)NC1=CC2=C(C=C1)OC3(CCN(CC3)[C@@H]4CCC5=C(C4)C=CC(=C5)C#N)CC2=O

InChI

InChI=1S/C25H27N3O4S/c1-33(30,31)27-20-5-7-24-22(14-20)23(29)15-25(32-24)8-10-28(11-9-25)21-6-4-18-12-17(16-26)2-3-19(18)13-21/h2-3,5,7,12,14,21,27H,4,6,8-11,13,15H2,1H3/t21-/m1/s1

InChIKey

IQLSBKXSEGGVPO-OAQYLSRUSA-N

Compound name

N-[1'-[(2R)-6-cyano-1,2,3,4-tetrahydronaphthalen-2-yl]-4-oxospiro[3H-chromene-2,4'-piperidine]-6-yl]methanesulfonamide

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]+	466.17952	214.8
[M+Na]+	488.16146	223.3
[M-H]-	464.16496	220.4
[M+NH4]+	483.20606	223.0
[M+K]+	504.13540	214.1
[M+H-H2O]+	448.16950	199.2
[M+HCOO]-	510.17044	217.4
[M+CH3COO]-	524.18609	219.7
[M+Na-2H]-	486.14691	217.5
[M]+	465.17169	206.7
[M]-	465.17279	206.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

466.17952

214.8

[M+Na]+

488.16146

223.3

[M-H]-

464.16496

220.4

[M+NH4]+

483.20606

223.0

[M+K]+

504.13540

214.1

[M+H-H2O]+

448.16950

199.2

[M+HCOO]-

510.17044

217.4

[M+CH3COO]-

524.18609

219.7

[M+Na-2H]-

486.14691

217.5

[M]+

465.17169

206.7

[M]-

465.17279

206.7

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

L 702958

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe