PubChemLite - 23238-19-9 (C24H34N10O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CC(CN3CCN(CC3)CC(CN4C=NC5=C4C(=O)N(C(=O)N5C)C)O)O

InChI

InChI=1S/C24H34N10O6/c1-27-19-17(21(37)29(3)23(27)39)33(13-25-19)11-15(35)9-31-5-7-32(8-6-31)10-16(36)12-34-14-26-20-18(34)22(38)30(4)24(40)28(20)2/h13-16,35-36H,5-12H2,1-4H3

InChIKey

BCADGUAHQHMPHD-UHFFFAOYSA-N

Compound name

7-[3-[4-[3-(1,3-dimethyl-2,6-dioxopurin-7-yl)-2-hydroxypropyl]piperazin-1-yl]-2-hydroxypropyl]-1,3-dimethylpurine-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]+	559.27358	237.9
[M+Na]+	581.25552	248.5
[M-H]-	557.25902	238.5
[M+NH4]+	576.30012	233.9
[M+K]+	597.22946	240.6
[M+H-H2O]+	541.26356	227.4
[M+HCOO]-	603.26450	242.0
[M+CH3COO]-	617.28015	241.4
[M+Na-2H]-	579.24097	230.5
[M]+	558.26575	244.6
[M]-	558.26685	244.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

559.27358

237.9

[M+Na]+

581.25552

248.5

[M-H]-

557.25902

238.5

[M+NH4]+

576.30012

233.9

[M+K]+

597.22946

240.6

[M+H-H2O]+

541.26356

227.4

[M+HCOO]-

603.26450

242.0

[M+CH3COO]-

617.28015

241.4

[M+Na-2H]-

579.24097

230.5

[M]+

558.26575

244.6

[M]-

558.26685

244.6

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

23238-19-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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