PubChemLite - Kira6 (C28H25F3N6O)

Structural Information

Molecular Formula

SMILES

CC(C)(C)C1=NC(=C2N1C=CN=C2N)C3=CC=C(C4=CC=CC=C43)NC(=O)NC5=CC=CC(=C5)C(F)(F)F

InChI

InChI=1S/C28H25F3N6O/c1-27(2,3)25-36-22(23-24(32)33-13-14-37(23)25)20-11-12-21(19-10-5-4-9-18(19)20)35-26(38)34-17-8-6-7-16(15-17)28(29,30)31/h4-15H,1-3H3,(H2,32,33)(H2,34,35,38)

InChIKey

NOHQEAFAESMMDX-UHFFFAOYSA-N

Compound name

1-[4-(8-amino-3-tert-butylimidazo[1,5-a]pyrazin-1-yl)naphthalen-1-yl]-3-[3-(trifluoromethyl)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]+	519.21148	215.4
[M+Na]+	541.19342	225.6
[M+NH4]+	536.23802	218.6
[M+K]+	557.16736	221.5
[M-H]-	517.19692	216.8
[M+Na-2H]-	539.17887	221.3
[M]+	518.20365	217.0
[M]-	518.20475	217.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

519.21148

215.4

[M+Na]+

541.19342

225.6

[M+NH4]+

536.23802

218.6

[M+K]+

557.16736

221.5

[M-H]-

517.19692

216.8

[M+Na-2H]-

539.17887

221.3

[M]+

518.20365

217.0

[M]-

518.20475

217.0

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

Kira6

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe