PubChemLite - Brn 1201187 (C21H31N10O6P)

Structural Information

Molecular Formula

SMILES

CCCOP(=O)(NCCN1C=NC2=C1C(=O)N(C(=O)N2C)C)NCCN3C=NC4=C3C(=O)N(C(=O)N4C)C

InChI

InChI=1S/C21H31N10O6P/c1-6-11-37-38(36,24-7-9-30-12-22-16-14(30)18(32)28(4)20(34)26(16)2)25-8-10-31-13-23-17-15(31)19(33)29(5)21(35)27(17)3/h12-13H,6-11H2,1-5H3,(H2,24,25,36)

InChIKey

YAZAHTCJPMQZLA-UHFFFAOYSA-N

Compound name

7-[2-[[[2-(1,3-dimethyl-2,6-dioxopurin-7-yl)ethylamino]-propoxyphosphoryl]amino]ethyl]-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]+	551.22383	234.0
[M+Na]+	573.20577	244.7
[M-H]-	549.20927	235.5
[M+NH4]+	568.25037	234.2
[M+K]+	589.17971	239.9
[M+H-H2O]+	533.21381	221.5
[M+HCOO]-	595.21475	253.9
[M+CH3COO]-	609.23040	258.1
[M+Na-2H]-	571.19122	232.1
[M]+	550.21600	246.1
[M]-	550.21710	246.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

551.22383

234.0

[M+Na]+

573.20577

244.7

[M-H]-

549.20927

235.5

[M+NH4]+

568.25037

234.2

[M+K]+

589.17971

239.9

[M+H-H2O]+

533.21381

221.5

[M+HCOO]-

595.21475

253.9

[M+CH3COO]-

609.23040

258.1

[M+Na-2H]-

571.19122

232.1

[M]+

550.21600

246.1

[M]-

550.21710

246.1

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

Brn 1201187

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe