PubChemLite - Sy-5609 (C23H26F3N6OP)

Structural Information

Molecular Formula

SMILES

CC1(CC[C@@H](CN1)NC2=NC=C(C(=N2)C3=CNC4=C3C=CC(=C4P(=O)(C)C)C#N)C(F)(F)F)C

InChI

InChI=1S/C23H26F3N6OP/c1-22(2)8-7-14(10-30-22)31-21-29-12-17(23(24,25)26)18(32-21)16-11-28-19-15(16)6-5-13(9-27)20(19)34(3,4)33/h5-6,11-12,14,28,30H,7-8,10H2,1-4H3,(H,29,31,32)/t14-/m0/s1

InChIKey

JDJOUBVVSQDIRC-AWEZNQCLSA-N

Compound name

7-dimethylphosphoryl-3-[2-[[(3S)-6,6-dimethylpiperidin-3-yl]amino]-5-(trifluoromethyl)pyrimidin-4-yl]-1H-indole-6-carbonitrile

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]+	491.19308	213.5
[M+Na]+	513.17502	221.8
[M-H]-	489.17852	209.5
[M+NH4]+	508.21962	217.4
[M+K]+	529.14896	212.1
[M+H-H2O]+	473.18306	192.2
[M+HCOO]-	535.18400	221.6
[M+CH3COO]-	549.19965	244.4
[M+Na-2H]-	511.16047	210.4
[M]+	490.18525	201.5
[M]-	490.18635	201.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

491.19308

213.5

[M+Na]+

513.17502

221.8

[M-H]-

489.17852

209.5

[M+NH4]+

508.21962

217.4

[M+K]+

529.14896

212.1

[M+H-H2O]+

473.18306

192.2

[M+HCOO]-

535.18400

221.6

[M+CH3COO]-

549.19965

244.4

[M+Na-2H]-

511.16047

210.4

[M]+

490.18525

201.5

[M]-

490.18635

201.5

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

Sy-5609

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe