PubChemLite - Chembl464055 (C28H45N5O4S)

Structural Information

Molecular Formula

SMILES

CCCOC1CN(CCC12CCN(CC2)C3(CCN(CC3)C(=O)C4=C(N=CN=C4C)C)C)S(=O)(=O)C5CC5

InChI

InChI=1S/C28H45N5O4S/c1-5-18-37-24-19-33(38(35,36)23-6-7-23)17-12-28(24)10-15-32(16-11-28)27(4)8-13-31(14-9-27)26(34)25-21(2)29-20-30-22(25)3/h20,23-24H,5-19H2,1-4H3

InChIKey

VAHQCHZRDLBPIQ-UHFFFAOYSA-N

Compound name

[4-(3-cyclopropylsulfonyl-5-propoxy-3,9-diazaspiro[5.5]undecan-9-yl)-4-methylpiperidin-1-yl]-(4,6-dimethylpyrimidin-5-yl)methanone

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]+	548.32648	241.7
[M+Na]+	570.30842	244.0
[M-H]-	546.31192	246.0
[M+NH4]+	565.35302	239.0
[M+K]+	586.28236	239.6
[M+H-H2O]+	530.31646	230.5
[M+HCOO]-	592.31740	238.9
[M+CH3COO]-	606.33305	246.6
[M+Na-2H]-	568.29387	236.7
[M]+	547.31865	239.3
[M]-	547.31975	239.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

548.32648

241.7

[M+Na]+

570.30842

244.0

[M-H]-

546.31192

246.0

[M+NH4]+

565.35302

239.0

[M+K]+

586.28236

239.6

[M+H-H2O]+

530.31646

230.5

[M+HCOO]-

592.31740

238.9

[M+CH3COO]-

606.33305

246.6

[M+Na-2H]-

568.29387

236.7

[M]+

547.31865

239.3

[M]-

547.31975

239.3

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

Chembl464055

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe