PubChemLite - Almitrine (C26H29F2N7)

Structural Information

Molecular Formula

SMILES

C=CCNC1=NC(=NC(=N1)N2CCN(CC2)C(C3=CC=C(C=C3)F)C4=CC=C(C=C4)F)NCC=C

InChI

InChI=1S/C26H29F2N7/c1-3-13-29-24-31-25(30-14-4-2)33-26(32-24)35-17-15-34(16-18-35)23(19-5-9-21(27)10-6-19)20-7-11-22(28)12-8-20/h3-12,23H,1-2,13-18H2,(H2,29,30,31,32,33)

InChIKey

OBDOVFRMEYHSQB-UHFFFAOYSA-N

Compound name

6-[4-[bis(4-fluorophenyl)methyl]piperazin-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]+	478.25252	215.1
[M+Na]+	500.23446	226.7
[M+NH4]+	495.27906	218.0
[M+K]+	516.20840	218.5
[M-H]-	476.23796	218.2
[M+Na-2H]-	498.21991	222.5
[M]+	477.24469	217.2
[M]-	477.24579	217.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

478.25252

215.1

[M+Na]+

500.23446

226.7

[M+NH4]+

495.27906

218.0

[M+K]+

516.20840

218.5

[M-H]-

476.23796

218.2

[M+Na-2H]-

498.21991

222.5

[M]+

477.24469

217.2

[M]-

477.24579

217.2

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

Almitrine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe