PubChemLite - Pluripotin (C27H25F3N8O2)

Structural Information

Molecular Formula

SMILES

CC1=C(C=C(C=C1)NC(=O)C2=CC(=CC=C2)C(F)(F)F)N3CC4=CN=C(N=C4N(C3=O)C)NC5=CC(=NN5C)C

InChI

InChI=1S/C27H25F3N8O2/c1-15-8-9-20(32-24(39)17-6-5-7-19(11-17)27(28,29)30)12-21(15)38-14-18-13-31-25(34-23(18)36(3)26(38)40)33-22-10-16(2)35-37(22)4/h5-13H,14H2,1-4H3,(H,32,39)(H,31,33,34)

InChIKey

NBZFRTJWEIHFPF-UHFFFAOYSA-N

Compound name

N-[3-[7-[(2,5-dimethylpyrazol-3-yl)amino]-1-methyl-2-oxo-4H-pyrimido[4,5-d]pyrimidin-3-yl]-4-methylphenyl]-3-(trifluoromethyl)benzamide

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]+	551.21254	225.9
[M+Na]+	573.19448	236.0
[M+NH4]+	568.23908	226.6
[M+K]+	589.16842	233.0
[M-H]-	549.19798	226.1
[M+Na-2H]-	571.17993	230.0
[M]+	550.20471	226.9
[M]-	550.20581	226.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.21254

225.9

[M+Na]+

573.19448

236.0

[M+NH4]+

568.23908

226.6

[M+K]+

589.16842

233.0

[M-H]-

549.19798

226.1

[M+Na-2H]-

571.17993

230.0

[M]+

550.20471

226.9

[M]-

550.20581

226.9

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

Pluripotin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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