PubChemLite - 20630-44-8 (C23H29ClN6O4)

Structural Information

Molecular Formula

SMILES

CC(=O)OC(CN1CCN(CC1)CC2=CC=C(C=C2)Cl)CN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C23H29ClN6O4/c1-16(31)34-19(14-30-15-25-21-20(30)22(32)27(3)23(33)26(21)2)13-29-10-8-28(9-11-29)12-17-4-6-18(24)7-5-17/h4-7,15,19H,8-14H2,1-3H3

InChIKey

QAHKXGKBWZDJRZ-UHFFFAOYSA-N

Compound name

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

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]+	489.20116	216.6
[M+Na]+	511.18310	225.5
[M-H]-	487.18660	219.8
[M+NH4]+	506.22770	219.2
[M+K]+	527.15704	218.4
[M+H-H2O]+	471.19114	203.6
[M+HCOO]-	533.19208	222.7
[M+CH3COO]-	547.20773	238.5
[M+Na-2H]-	509.16855	212.6
[M]+	488.19333	222.3
[M]-	488.19443	222.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

489.20116

216.6

[M+Na]+

511.18310

225.5

[M-H]-

487.18660

219.8

[M+NH4]+

506.22770

219.2

[M+K]+

527.15704

218.4

[M+H-H2O]+

471.19114

203.6

[M+HCOO]-

533.19208

222.7

[M+CH3COO]-

547.20773

238.5

[M+Na-2H]-

509.16855

212.6

[M]+

488.19333

222.3

[M]-

488.19443

222.3

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

20630-44-8

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

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