PubChemLite - Risovalisib (C24H29F3N8O5S)

Structural Information

Molecular Formula

SMILES

COC(=O)NC1=NC=C(C(=C1)C(F)(F)F)C2=NN3C=C(C=C3C(=N2)N4CCOCC4)CN5CCN(CC5)S(=O)(=O)C

InChI

InChI=1S/C24H29F3N8O5S/c1-39-23(36)29-20-12-18(24(25,26)27)17(13-28-20)21-30-22(33-7-9-40-10-8-33)19-11-16(15-35(19)31-21)14-32-3-5-34(6-4-32)41(2,37)38/h11-13,15H,3-10,14H2,1-2H3,(H,28,29,36)

InChIKey

KTLQDDGRBDLKMN-UHFFFAOYSA-N

Compound name

methyl N-[5-[6-[(4-methylsulfonylpiperazin-1-yl)methyl]-4-morpholin-4-ylpyrrolo[2,1-f][1,2,4]triazin-2-yl]-4-(trifluoromethyl)pyridin-2-yl]carbamate

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]+	599.20064	237.1
[M+Na]+	621.18258	242.9
[M-H]-	597.18608	238.7
[M+NH4]+	616.22718	231.5
[M+K]+	637.15652	236.9
[M+H-H2O]+	581.19062	223.3
[M+HCOO]-	643.19156	234.5
[M+CH3COO]-	657.20721	254.2
[M+Na-2H]-	619.16803	235.6
[M]+	598.19281	235.0
[M]-	598.19391	235.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

599.20064

237.1

[M+Na]+

621.18258

242.9

[M-H]-

597.18608

238.7

[M+NH4]+

616.22718

231.5

[M+K]+

637.15652

236.9

[M+H-H2O]+

581.19062

223.3

[M+HCOO]-

643.19156

234.5

[M+CH3COO]-

657.20721

254.2

[M+Na-2H]-

619.16803

235.6

[M]+

598.19281

235.0

[M]-

598.19391

235.0

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

Risovalisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe