PubChemLite - Schembl29382612 (C20H26N10O11P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N2C=NC3=C(N=CN=C32)N)COP(=O)(O)OC4CC(OC4COP(=O)(O)O)N5C=NC6=C(N=CN=C65)N)O

InChI

InChI=1S/C20H26N10O11P2/c21-17-15-19(25-5-23-17)29(7-27-15)13-1-9(31)11(39-13)3-38-43(35,36)41-10-2-14(40-12(10)4-37-42(32,33)34)30-8-28-16-18(22)24-6-26-20(16)30/h5-14,31H,1-4H2,(H,35,36)(H2,21,23,25)(H2,22,24,26)(H2,32,33,34)

InChIKey

JOUSLTRAASCXCM-UHFFFAOYSA-N

Compound name

[5-(6-aminopurin-9-yl)-3-hydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-2-(phosphonooxymethyl)oxolan-3-yl] hydrogen phosphate

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]+	645.13308	219.1
[M+Na]+	667.11502	224.7
[M-H]-	643.11852	209.2
[M+NH4]+	662.15962	218.3
[M+K]+	683.08896	225.2
[M+H-H2O]+	627.12306	203.9
[M+HCOO]-	689.12400	220.2
[M+CH3COO]-	703.13965	224.2
[M+Na-2H]-	665.10047	201.2
[M]+	644.12525	219.5
[M]-	644.12635	219.5

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

645.13308

219.1

[M+Na]+

667.11502

224.7

[M-H]-

643.11852

209.2

[M+NH4]+

662.15962

218.3

[M+K]+

683.08896

225.2

[M+H-H2O]+

627.12306

203.9

[M+HCOO]-

689.12400

220.2

[M+CH3COO]-

703.13965

224.2

[M+Na-2H]-

665.10047

201.2

[M]+

644.12525

219.5

[M]-

644.12635

219.5

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

Schembl29382612

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

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