PubChemLite - Cc-90005 (C21H27F2N7O2)

Structural Information

Molecular Formula

SMILES

CC1(C[C@@H](CC[C@@H]1O)NC2=NC(=NC=C2C#N)NCC3=CN=CN=C3OCC(C)(F)F)C

InChI

InChI=1S/C21H27F2N7O2/c1-20(2)6-15(4-5-16(20)31)29-17-13(7-24)9-26-19(30-17)27-10-14-8-25-12-28-18(14)32-11-21(3,22)23/h8-9,12,15-16,31H,4-6,10-11H2,1-3H3,(H2,26,27,29,30)/t15-,16+/m1/s1

InChIKey

FMKGJQHNYMWDFJ-CVEARBPZSA-N

Compound name

2-[[4-(2,2-difluoropropoxy)pyrimidin-5-yl]methylamino]-4-[[(1R,4S)-4-hydroxy-3,3-dimethylcyclohexyl]amino]pyrimidine-5-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]+	448.22670	201.4
[M+Na]+	470.20864	207.6
[M-H]-	446.21214	199.2
[M+NH4]+	465.25324	204.1
[M+K]+	486.18258	201.1
[M+H-H2O]+	430.21668	181.6
[M+HCOO]-	492.21762	208.9
[M+CH3COO]-	506.23327	241.5
[M+Na-2H]-	468.19409	203.3
[M]+	447.21887	191.7
[M]-	447.21997	191.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

448.22670

201.4

[M+Na]+

470.20864

207.6

[M-H]-

446.21214

199.2

[M+NH4]+

465.25324

204.1

[M+K]+

486.18258

201.1

[M+H-H2O]+

430.21668

181.6

[M+HCOO]-

492.21762

208.9

[M+CH3COO]-

506.23327

241.5

[M+Na-2H]-

468.19409

203.3

[M]+

447.21887

191.7

[M]-

447.21997

191.7

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

Cc-90005

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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