PubChemLite - Schembl23256796 (C18H26N5O7P)

Structural Information

Molecular Formula

SMILES

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

InChI

InChI=1S/C18H26N5O7P/c1-4-27-15(25)5-14-7-29-31(26,30-8-14)11-28-12(2)6-23-10-21-16-17(22-13(3)24)19-9-20-18(16)23/h9-10,12,14H,4-8,11H2,1-3H3,(H,19,20,22,24)/t12-,14?,31?/m1/s1

InChIKey

ZSCNGWFDYKEWJP-HISPGIISSA-N

Compound name

ethyl 2-[2-[[(2R)-1-(6-acetamidopurin-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]+	456.16426	203.2
[M+Na]+	478.14620	207.4
[M-H]-	454.14970	205.3
[M+NH4]+	473.19080	207.7
[M+K]+	494.12014	209.1
[M+H-H2O]+	438.15424	190.4
[M+HCOO]-	500.15518	221.0
[M+CH3COO]-	514.17083	232.8
[M+Na-2H]-	476.13165	201.7
[M]+	455.15643	210.2
[M]-	455.15753	210.2

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

456.16426

203.2

[M+Na]+

478.14620

207.4

[M-H]-

454.14970

205.3

[M+NH4]+

473.19080

207.7

[M+K]+

494.12014

209.1

[M+H-H2O]+

438.15424

190.4

[M+HCOO]-

500.15518

221.0

[M+CH3COO]-

514.17083

232.8

[M+Na-2H]-

476.13165

201.7

[M]+

455.15643

210.2

[M]-

455.15753

210.2

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

Schembl23256796

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe