PubChemLite - Xrd-0394 (C26H30FN5O4S)

Structural Information

Molecular Formula

SMILES

CC(C)NCCOC1=C(C=C(C=N1)C2=C(C=C3C(=C2)C4=C(C=N3)N(C(=O)C45CCC5)C)F)NS(=O)(=O)C

InChI

InChI=1S/C26H30FN5O4S/c1-15(2)28-8-9-36-24-21(31-37(4,34)35)10-16(13-30-24)17-11-18-20(12-19(17)27)29-14-22-23(18)26(6-5-7-26)25(33)32(22)3/h10-15,28,31H,5-9H2,1-4H3

InChIKey

DFPIFDHNNWOIDD-UHFFFAOYSA-N

Compound name

N-[5-(7'-fluoro-3'-methyl-2'-oxospiro[cyclobutane-1,1'-pyrrolo[2,3-c]quinoline]-8'-yl)-2-[2-(propan-2-ylamino)ethoxy]pyridin-3-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]+	528.20754	227.5
[M+Na]+	550.18948	232.3
[M-H]-	526.19298	231.6
[M+NH4]+	545.23408	228.5
[M+K]+	566.16342	230.3
[M+H-H2O]+	510.19752	211.2
[M+HCOO]-	572.19846	234.5
[M+CH3COO]-	586.21411	252.8
[M+Na-2H]-	548.17493	227.4
[M]+	527.19971	240.3
[M]-	527.20081	240.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

528.20754

227.5

[M+Na]+

550.18948

232.3

[M-H]-

526.19298

231.6

[M+NH4]+

545.23408

228.5

[M+K]+

566.16342

230.3

[M+H-H2O]+

510.19752

211.2

[M+HCOO]-

572.19846

234.5

[M+CH3COO]-

586.21411

252.8

[M+Na-2H]-

548.17493

227.4

[M]+

527.19971

240.3

[M]-

527.20081

240.3

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

Xrd-0394

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe