PubChemLite - 2',3'-dialdehyde atp (C10H14N5O13P3)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@@H](C=O)O[C@H](COP(=O)(O)OP(=O)(O)OP(=O)(O)O)C=O)N

InChI

InChI=1S/C10H14N5O13P3/c11-9-8-10(13-4-12-9)15(5-14-8)7(2-17)26-6(1-16)3-25-30(21,22)28-31(23,24)27-29(18,19)20/h1-2,4-7H,3H2,(H,21,22)(H,23,24)(H2,11,12,13)(H2,18,19,20)/t6-,7+/m0/s1

InChIKey

ZOSTZYMLOPBGQI-NKWVEPMBSA-N

Compound name

[[(2R)-2-[(1R)-1-(6-aminopurin-9-yl)-2-oxoethoxy]-3-oxopropoxy]-hydroxyphosphoryl] phosphono 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]+	505.98738	190.5
[M+Na]+	527.96932	195.1
[M-H]-	503.97282	185.3
[M+NH4]+	523.01392	202.5
[M+K]+	543.94326	185.3
[M+H-H2O]+	487.97736	173.4
[M+HCOO]-	549.97830	192.8
[M+CH3COO]-	563.99395	230.5
[M+Na-2H]-	525.95477	185.8
[M]+	504.97955	184.4
[M]-	504.98065	184.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

505.98738

190.5

[M+Na]+

527.96932

195.1

[M-H]-

503.97282

185.3

[M+NH4]+

523.01392

202.5

[M+K]+

543.94326

185.3

[M+H-H2O]+

487.97736

173.4

[M+HCOO]-

549.97830

192.8

[M+CH3COO]-

563.99395

230.5

[M+Na-2H]-

525.95477

185.8

[M]+

504.97955

184.4

[M]-

504.98065

184.4

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

2',3'-dialdehyde atp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe