PubChemLite - Schembl23256798 (C17H26N5O6P)

Structural Information

Molecular Formula

SMILES

CCOC(=O)CCC1COP(=O)(OC1)CO[C@H](C)CN2C=NC3=C(N=CN=C32)N

InChI

InChI=1S/C17H26N5O6P/c1-3-25-14(23)5-4-13-7-27-29(24,28-8-13)11-26-12(2)6-22-10-21-15-16(18)19-9-20-17(15)22/h9-10,12-13H,3-8,11H2,1-2H3,(H2,18,19,20)/t12-,13?,29?/m1/s1

InChIKey

NJVXYSZVYOPIAJ-QNJPGGJESA-N

Compound name

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

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]+	428.16936	199.0
[M+Na]+	450.15130	204.0
[M-H]-	426.15480	200.6
[M+NH4]+	445.19590	204.7
[M+K]+	466.12524	204.7
[M+H-H2O]+	410.15934	186.1
[M+HCOO]-	472.16028	217.2
[M+CH3COO]-	486.17593	227.6
[M+Na-2H]-	448.13675	197.5
[M]+	427.16153	204.7
[M]-	427.16263	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

428.16936

199.0

[M+Na]+

450.15130

204.0

[M-H]-

426.15480

200.6

[M+NH4]+

445.19590

204.7

[M+K]+

466.12524

204.7

[M+H-H2O]+

410.15934

186.1

[M+HCOO]-

472.16028

217.2

[M+CH3COO]-

486.17593

227.6

[M+Na-2H]-

448.13675

197.5

[M]+

427.16153

204.7

[M]-

427.16263

204.7

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

Schembl23256798

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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