PubChemLite - 19977-12-9 (C31H38N6O4)

Structural Information

Molecular Formula

SMILES

CC(C)C1=CC=C(C=C1)CN2CCN(CC2)CC(CN3C=NC4=C3C(=O)N(C(=O)N4C)C)OC(=O)C5=CC=CC=C5

InChI

InChI=1S/C31H38N6O4/c1-22(2)24-12-10-23(11-13-24)18-35-14-16-36(17-15-35)19-26(41-30(39)25-8-6-5-7-9-25)20-37-21-32-28-27(37)29(38)34(4)31(40)33(28)3/h5-13,21-22,26H,14-20H2,1-4H3

InChIKey

PQHHXSOADHTJQU-UHFFFAOYSA-N

Compound name

[1-(1,3-dimethyl-2,6-dioxopurin-7-yl)-3-[4-[(4-propan-2-ylphenyl)methyl]piperazin-1-yl]propan-2-yl] benzoate

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]+	559.30278	238.5
[M+Na]+	581.28472	243.6
[M-H]-	557.28822	244.2
[M+NH4]+	576.32932	236.3
[M+K]+	597.25866	236.1
[M+H-H2O]+	541.29276	223.6
[M+HCOO]-	603.29370	246.4
[M+CH3COO]-	617.30935	242.2
[M+Na-2H]-	579.27017	232.4
[M]+	558.29495	241.2
[M]-	558.29605	241.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.30278

238.5

[M+Na]+

581.28472

243.6

[M-H]-

557.28822

244.2

[M+NH4]+

576.32932

236.3

[M+K]+

597.25866

236.1

[M+H-H2O]+

541.29276

223.6

[M+HCOO]-

603.29370

246.4

[M+CH3COO]-

617.30935

242.2

[M+Na-2H]-

579.27017

232.4

[M]+

558.29495

241.2

[M]-

558.29605

241.2

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

19977-12-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe