PubChemLite - Schembl23256791 (C16H24N5O6P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C16H24N5O6P/c1-3-24-13(22)4-12-6-26-28(23,27-7-12)10-25-11(2)5-21-9-20-14-15(17)18-8-19-16(14)21/h8-9,11-12H,3-7,10H2,1-2H3,(H2,17,18,19)/t11-,12?,28?/m1/s1

InChIKey

HJRSUKARQKHPHB-LOSAYCHHSA-N

Compound name

ethyl 2-[2-[[(2R)-1-(6-aminopurin-9-yl)propan-2-yl]oxymethyl]-2-oxo-1,3,2lambda5-dioxaphosphinan-5-yl]acetate

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]+	414.15370	194.6
[M+Na]+	436.13564	200.0
[M-H]-	412.13914	196.4
[M+NH4]+	431.18024	200.8
[M+K]+	452.10958	200.9
[M+H-H2O]+	396.14368	181.8
[M+HCOO]-	458.14462	213.1
[M+CH3COO]-	472.16027	224.7
[M+Na-2H]-	434.12109	193.6
[M]+	413.14587	200.0
[M]-	413.14697	200.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

414.15370

194.6

[M+Na]+

436.13564

200.0

[M-H]-

412.13914

196.4

[M+NH4]+

431.18024

200.8

[M+K]+

452.10958

200.9

[M+H-H2O]+

396.14368

181.8

[M+HCOO]-

458.14462

213.1

[M+CH3COO]-

472.16027

224.7

[M+Na-2H]-

434.12109

193.6

[M]+

413.14587

200.0

[M]-

413.14697

200.0

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

Schembl23256791

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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