PubChemLite - 69387-81-1 (C23H35N9O8P)

Structural Information

Molecular Formula

SMILES

CN1C2=C(C(=O)N(C1=O)C)N(C=N2)CCOP(=O)(OCCN3C=NC4=C3C(=O)N(C(=O)N4C)C)OCC[N+](C)(C)C

InChI

InChI=1S/C23H35N9O8P/c1-26-18-16(20(33)28(3)22(26)35)30(14-24-18)8-11-38-41(37,40-13-10-32(5,6)7)39-12-9-31-15-25-19-17(31)21(34)29(4)23(36)27(19)2/h14-15H,8-13H2,1-7H3/q+1

InChIKey

BHLLCIXBQXYUFN-UHFFFAOYSA-N

Compound name

2-[bis[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethoxy]phosphoryloxy]ethyl-trimethylazanium

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]+	597.24188	242.4
[M+Na]+	619.22382	252.1
[M-H]-	595.22732	245.4
[M+NH4]+	614.26842	241.3
[M+K]+	635.19776	244.3
[M+H-H2O]+	579.23186	232.6
[M+HCOO]-	641.23280	259.8
[M+CH3COO]-	655.24845	256.7
[M+Na-2H]-	617.20927	245.9
[M]+	596.23405	256.7
[M]-	596.23515	256.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

597.24188

242.4

[M+Na]+

619.22382

252.1

[M-H]-

595.22732

245.4

[M+NH4]+

614.26842

241.3

[M+K]+

635.19776

244.3

[M+H-H2O]+

579.23186

232.6

[M+HCOO]-

641.23280

259.8

[M+CH3COO]-

655.24845

256.7

[M+Na-2H]-

617.20927

245.9

[M]+

596.23405

256.7

[M]-

596.23515

256.7

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

69387-81-1

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe