PubChemLite - Chembl501383 (C34H54N6O4)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C34H54N6O4/c1-6-7-8-28-30(41)39(23-27-9-16-38(17-10-27)32(43)44-5)20-13-34(28)14-21-40(22-15-34)33(4)11-18-37(19-12-33)31(42)29-25(2)35-24-36-26(29)3/h24,27-28H,6-23H2,1-5H3

InChIKey

HAUTZEUMSRMIPW-UHFFFAOYSA-N

Compound name

methyl 4-[[5-butyl-9-[1-(4,6-dimethylpyrimidine-5-carbonyl)-4-methylpiperidin-4-yl]-4-oxo-3,9-diazaspiro[5.5]undecan-3-yl]methyl]piperidine-1-carboxylate

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]+	611.42793	256.5
[M+Na]+	633.40987	254.5
[M-H]-	609.41337	258.8
[M+NH4]+	628.45447	253.0
[M+K]+	649.38381	249.0
[M+H-H2O]+	593.41791	239.3
[M+HCOO]-	655.41885	251.3
[M+CH3COO]-	669.43450	262.8
[M+Na-2H]-	631.39532	245.7
[M]+	610.42010	246.4
[M]-	610.42120	246.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

611.42793

256.5

[M+Na]+

633.40987

254.5

[M-H]-

609.41337

258.8

[M+NH4]+

628.45447

253.0

[M+K]+

649.38381

249.0

[M+H-H2O]+

593.41791

239.3

[M+HCOO]-

655.41885

251.3

[M+CH3COO]-

669.43450

262.8

[M+Na-2H]-

631.39532

245.7

[M]+

610.42010

246.4

[M]-

610.42120

246.4

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

Chembl501383

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe