PubChemLite - S-9788 (C28H33F2N7)

Structural Information

Molecular Formula

SMILES

C=CCNC1=NC(=NC(=N1)N2CCC(CC2)NCC(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C

InChI

InChI=1S/C28H33F2N7/c1-3-15-31-26-34-27(32-16-4-2)36-28(35-26)37-17-13-24(14-18-37)33-19-25(20-5-9-22(29)10-6-20)21-7-11-23(30)12-8-21/h3-12,24-25,33H,1-2,13-19H2,(H2,31,32,34,35,36)

InChIKey

GERNFWKTMKWULM-UHFFFAOYSA-N

Compound name

6-[4-[2,2-bis(4-fluorophenyl)ethylamino]piperidin-1-yl]-2-N,4-N-bis(prop-2-enyl)-1,3,5-triazine-2,4-diamine

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]+	506.28383	221.9
[M+Na]+	528.26577	232.1
[M+NH4]+	523.31037	224.8
[M+K]+	544.23971	223.7
[M-H]-	504.26927	226.0
[M+Na-2H]-	526.25122	229.0
[M]+	505.27600	224.0
[M]-	505.27710	224.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

506.28383

221.9

[M+Na]+

528.26577

232.1

[M+NH4]+

523.31037

224.8

[M+K]+

544.23971

223.7

[M-H]-

504.26927

226.0

[M+Na-2H]-

526.25122

229.0

[M]+

505.27600

224.0

[M]-

505.27710

224.0

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

S-9788

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe