PubChemLite - 63978-60-9 (C25H38N10O8)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C(=N2)N(CCO)CCO)CCCN3C4=C(N=C3N(CCO)CCO)N(C(=O)N(C4=O)C)C

InChI

InChI=1S/C25H38N10O8/c1-28-18-16(20(40)30(3)24(28)42)34(22(26-18)32(8-12-36)9-13-37)6-5-7-35-17-19(29(2)25(43)31(4)21(17)41)27-23(35)33(10-14-38)11-15-39/h36-39H,5-15H2,1-4H3

InChIKey

SHMIBSKUQNMEDY-UHFFFAOYSA-N

Compound name

8-[bis(2-hydroxyethyl)amino]-7-[3-[8-[bis(2-hydroxyethyl)amino]-1,3-dimethyl-2,6-dioxopurin-7-yl]propyl]-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]+	607.29468	235.1
[M+Na]+	629.27662	240.7
[M-H]-	605.28012	223.6
[M+NH4]+	624.32122	234.1
[M+K]+	645.25056	228.2
[M+H-H2O]+	589.28466	235.9
[M+HCOO]-	651.28560	235.7
[M+CH3COO]-	665.30125	268.1
[M+Na-2H]-	627.26207	228.7
[M]+	606.28685	248.5
[M]-	606.28795	248.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

607.29468

235.1

[M+Na]+

629.27662

240.7

[M-H]-

605.28012

223.6

[M+NH4]+

624.32122

234.1

[M+K]+

645.25056

228.2

[M+H-H2O]+

589.28466

235.9

[M+HCOO]-

651.28560

235.7

[M+CH3COO]-

665.30125

268.1

[M+Na-2H]-

627.26207

228.7

[M]+

606.28685

248.5

[M]-

606.28795

248.5

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

63978-60-9

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe