PubChemLite - Tbap-001 (C27H23F2N7O3)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NN(C(=C1)NC(=O)NC2=C(C=C(C=C2)OC3=C4C(=NC=C3)NC(=O)C=N4)F)C5=CC(=CC=C5)F

InChI

InChI=1S/C27H23F2N7O3/c1-27(2,3)21-13-22(36(35-21)16-6-4-5-15(28)11-16)33-26(38)32-19-8-7-17(12-18(19)29)39-20-9-10-30-25-24(20)31-14-23(37)34-25/h4-14H,1-3H3,(H,30,34,37)(H2,32,33,38)

InChIKey

AJFKKXIBHCRFJO-UHFFFAOYSA-N

Compound name

1-[5-tert-butyl-2-(3-fluorophenyl)pyrazol-3-yl]-3-[2-fluoro-4-[(3-oxo-4H-pyrido[2,3-b]pyrazin-8-yl)oxy]phenyl]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]+	532.19032	228.4
[M+Na]+	554.17226	237.5
[M-H]-	530.17576	234.0
[M+NH4]+	549.21686	228.3
[M+K]+	570.14620	228.4
[M+H-H2O]+	514.18030	213.6
[M+HCOO]-	576.18124	241.9
[M+CH3COO]-	590.19689	233.9
[M+Na-2H]-	552.15771	230.8
[M]+	531.18249	229.0
[M]-	531.18359	229.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

532.19032

228.4

[M+Na]+

554.17226

237.5

[M-H]-

530.17576

234.0

[M+NH4]+

549.21686

228.3

[M+K]+

570.14620

228.4

[M+H-H2O]+

514.18030

213.6

[M+HCOO]-

576.18124

241.9

[M+CH3COO]-

590.19689

233.9

[M+Na-2H]-

552.15771

230.8

[M]+

531.18249

229.0

[M]-

531.18359

229.0

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

Tbap-001

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe