PubChemLite - 90749-56-7 (C32H41N5O3)

Structural Information

Molecular Formula

SMILES

CC(C)CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)CCCN3CCC(CC3)OC(C4=CC=CC=C4)C5=CC=CC=C5)C

InChI

InChI=1S/C32H41N5O3/c1-23(2)22-37-30-28(31(38)35(4)32(37)39)34(3)27(33-30)16-11-19-36-20-17-26(18-21-36)40-29(24-12-7-5-8-13-24)25-14-9-6-10-15-25/h5-10,12-15,23,26,29H,11,16-22H2,1-4H3

InChIKey

JDSPQKWFADTWTA-UHFFFAOYSA-N

Compound name

8-[3-(4-benzhydryloxypiperidin-1-yl)propyl]-1,7-dimethyl-3-(2-methylpropyl)purine-2,6-dione

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]+	544.32818	238.9
[M+Na]+	566.31012	244.0
[M-H]-	542.31362	245.4
[M+NH4]+	561.35472	238.9
[M+K]+	582.28406	235.7
[M+H-H2O]+	526.31816	223.8
[M+HCOO]-	588.31910	248.4
[M+CH3COO]-	602.33475	243.0
[M+Na-2H]-	564.29557	232.7
[M]+	543.32035	241.3
[M]-	543.32145	241.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

544.32818

238.9

[M+Na]+

566.31012

244.0

[M-H]-

542.31362

245.4

[M+NH4]+

561.35472

238.9

[M+K]+

582.28406

235.7

[M+H-H2O]+

526.31816

223.8

[M+HCOO]-

588.31910

248.4

[M+CH3COO]-

602.33475

243.0

[M+Na-2H]-

564.29557

232.7

[M]+

543.32035

241.3

[M]-

543.32145

241.3

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

90749-56-7

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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