PubChemLite - 62402-01-1 (C22H30N6O6)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N3CCOCC3)CCCNCC(C4=CC(=C(C=C4)O)O)O

InChI

InChI=1S/C22H30N6O6/c1-25-19-18(20(32)26(2)22(25)33)28(21(24-19)27-8-10-34-11-9-27)7-3-6-23-13-17(31)14-4-5-15(29)16(30)12-14/h4-5,12,17,23,29-31H,3,6-11,13H2,1-2H3

InChIKey

XTDJYRRJDWTRSJ-UHFFFAOYSA-N

Compound name

7-[3-[[2-(3,4-dihydroxyphenyl)-2-hydroxyethyl]amino]propyl]-1,3-dimethyl-8-morpholin-4-ylpurine-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]+	475.22998	215.8
[M+Na]+	497.21192	222.9
[M-H]-	473.21542	218.1
[M+NH4]+	492.25652	216.1
[M+K]+	513.18586	217.8
[M+H-H2O]+	457.21996	204.5
[M+HCOO]-	519.22090	225.1
[M+CH3COO]-	533.23655	236.0
[M+Na-2H]-	495.19737	213.4
[M]+	474.22215	218.3
[M]-	474.22325	218.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.22998

215.8

[M+Na]+

497.21192

222.9

[M-H]-

473.21542

218.1

[M+NH4]+

492.25652

216.1

[M+K]+

513.18586

217.8

[M+H-H2O]+

457.21996

204.5

[M+HCOO]-

519.22090

225.1

[M+CH3COO]-

533.23655

236.0

[M+Na-2H]-

495.19737

213.4

[M]+

474.22215

218.3

[M]-

474.22325

218.3

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

62402-01-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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