PubChemLite - Umbralisib (C31H24F3N5O3)

Structural Information

Molecular Formula

SMILES

C[C@@H](C1=C(C(=O)C2=C(O1)C=CC(=C2)F)C3=CC(=CC=C3)F)N4C5=NC=NC(=C5C(=N4)C6=CC(=C(C=C6)OC(C)C)F)N

InChI

InChI=1S/C31H24F3N5O3/c1-15(2)41-24-9-7-18(12-22(24)34)27-26-30(35)36-14-37-31(26)39(38-27)16(3)29-25(17-5-4-6-19(32)11-17)28(40)21-13-20(33)8-10-23(21)42-29/h4-16H,1-3H3,(H2,35,36,37)/t16-/m0/s1

InChIKey

IUVCFHHAEHNCFT-INIZCTEOSA-N

Compound name

2-[(1S)-1-[4-amino-3-(3-fluoro-4-propan-2-yloxyphenyl)pyrazolo[3,4-d]pyrimidin-1-yl]ethyl]-6-fluoro-3-(3-fluorophenyl)chromen-4-one

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]+	572.19038	238.3
[M+Na]+	594.17232	253.2
[M+NH4]+	589.21692	241.0
[M+K]+	610.14626	247.3
[M-H]-	570.17582	242.4
[M+Na-2H]-	592.15777	243.2
[M]+	571.18255	241.5
[M]-	571.18365	241.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

572.19038

238.3

[M+Na]+

594.17232

253.2

[M+NH4]+

589.21692

241.0

[M+K]+

610.14626

247.3

[M-H]-

570.17582

242.4

[M+Na-2H]-

592.15777

243.2

[M]+

571.18255

241.5

[M]-

571.18365

241.5

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

Umbralisib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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