PubChemLite - Ilorasertib (C25H21FN6O2S)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC(=C1)F)NC(=O)NC2=CC=C(C=C2)C3=CSC4=C3C(=NC=C4C5=CN(N=C5)CCO)N

InChI

InChI=1S/C25H21FN6O2S/c26-17-2-1-3-19(10-17)31-25(34)30-18-6-4-15(5-7-18)21-14-35-23-20(12-28-24(27)22(21)23)16-11-29-32(13-16)8-9-33/h1-7,10-14,33H,8-9H2,(H2,27,28)(H2,30,31,34)

InChIKey

WPHKIQPVPYJNAX-UHFFFAOYSA-N

Compound name

1-[4-[4-amino-7-[1-(2-hydroxyethyl)pyrazol-4-yl]thieno[3,2-c]pyridin-3-yl]phenyl]-3-(3-fluorophenyl)urea

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]+	489.15035	208.3
[M+Na]+	511.13229	217.2
[M-H]-	487.13579	217.6
[M+NH4]+	506.17689	215.3
[M+K]+	527.10623	208.8
[M+H-H2O]+	471.14033	198.1
[M+HCOO]-	533.14127	225.3
[M+CH3COO]-	547.15692	216.4
[M+Na-2H]-	509.11774	208.2
[M]+	488.14252	210.8
[M]-	488.14362	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.15035

208.3

[M+Na]+

511.13229

217.2

[M-H]-

487.13579

217.6

[M+NH4]+

506.17689

215.3

[M+K]+

527.10623

208.8

[M+H-H2O]+

471.14033

198.1

[M+HCOO]-

533.14127

225.3

[M+CH3COO]-

547.15692

216.4

[M+Na-2H]-

509.11774

208.2

[M]+

488.14252

210.8

[M]-

488.14362

210.8

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

Ilorasertib

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe