PubChemLite - Chembl447808 (C34H54F2N6O2)

Structural Information

Molecular Formula

SMILES

CCCCC1C(=O)N(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)CC5CCN(CC5)CC(F)F

InChI

InChI=1S/C34H54F2N6O2/c1-5-6-7-28-31(43)41(22-27-8-15-39(16-9-27)23-29(35)36)19-12-34(28)13-20-42(21-14-34)33(4)10-17-40(18-11-33)32(44)30-25(2)37-24-38-26(30)3/h24,27-29H,5-23H2,1-4H3

InChIKey

KRUJQWXOSLKLBD-UHFFFAOYSA-N

Compound name

5-butyl-3-[[1-(2,2-difluoroethyl)piperidin-4-yl]methyl]-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-3,9-diazaspiro[5.5]undecan-4-one

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]+	617.43488	260.7
[M+Na]+	639.41682	259.0
[M-H]-	615.42032	260.1
[M+NH4]+	634.46142	256.9
[M+K]+	655.39076	251.1
[M+H-H2O]+	599.42486	241.2
[M+HCOO]-	661.42580	252.8
[M+CH3COO]-	675.44145	264.9
[M+Na-2H]-	637.40227	247.6
[M]+	616.42705	246.6
[M]-	616.42815	246.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

617.43488

260.7

[M+Na]+

639.41682

259.0

[M-H]-

615.42032

260.1

[M+NH4]+

634.46142

256.9

[M+K]+

655.39076

251.1

[M+H-H2O]+

599.42486

241.2

[M+HCOO]-

661.42580

252.8

[M+CH3COO]-

675.44145

264.9

[M+Na-2H]-

637.40227

247.6

[M]+

616.42705

246.6

[M]-

616.42815

246.6

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

Chembl447808

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe