PubChemLite - Roginolisib (C26H27FN4O5S)

Structural Information

Molecular Formula

SMILES

C1COCCN1CC2=CC=C(C=C2)N3C4=C(CS(=O)(=O)C5=C4C=CC=C5F)C(=N3)C(=O)N6CCOCC6

InChI

InChI=1S/C26H27FN4O5S/c27-22-3-1-2-20-24-21(17-37(33,34)25(20)22)23(26(32)30-10-14-36-15-11-30)28-31(24)19-6-4-18(5-7-19)16-29-8-12-35-13-9-29/h1-7H,8-17H2

InChIKey

NFHSJYKXENYICE-UHFFFAOYSA-N

Compound name

[6-fluoro-1-[4-(morpholin-4-ylmethyl)phenyl]-5,5-dioxo-4H-thiochromeno[4,3-c]pyrazol-3-yl]-morpholin-4-ylmethanone

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]+	527.17592	221.1
[M+Na]+	549.15786	227.3
[M-H]-	525.16136	228.8
[M+NH4]+	544.20246	223.7
[M+K]+	565.13180	223.3
[M+H-H2O]+	509.16590	208.3
[M+HCOO]-	571.16684	222.0
[M+CH3COO]-	585.18249	226.0
[M+Na-2H]-	547.14331	217.7
[M]+	526.16809	219.0
[M]-	526.16919	219.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

527.17592

221.1

[M+Na]+

549.15786

227.3

[M-H]-

525.16136

228.8

[M+NH4]+

544.20246

223.7

[M+K]+

565.13180

223.3

[M+H-H2O]+

509.16590

208.3

[M+HCOO]-

571.16684

222.0

[M+CH3COO]-

585.18249

226.0

[M+Na-2H]-

547.14331

217.7

[M]+

526.16809

219.0

[M]-

526.16919

219.0

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

Roginolisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe