PubChemLite - Deoxyribonucleic acid (C15H31N3O13P2)

Structural Information

Molecular Formula

SMILES

C1C(C(OC1N)COP(=O)(O)OC2CC(OC2COP(=O)(O)OC3CC(OC3CO)N)N)O

InChI

InChI=1S/C15H31N3O13P2/c16-13-1-7(20)11(28-13)5-25-32(21,22)31-9-3-15(18)29-12(9)6-26-33(23,24)30-8-2-14(17)27-10(8)4-19/h7-15,19-20H,1-6,16-18H2,(H,21,22)(H,23,24)

InChIKey

AWBASQCACWFTGD-UHFFFAOYSA-N

Compound name

[5-amino-2-[[[5-amino-2-(hydroxymethyl)oxolan-3-yl]oxy-hydroxyphosphoryl]oxymethyl]oxolan-3-yl] (5-amino-3-hydroxyoxolan-2-yl)methyl 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]+	524.14052	217.9
[M+Na]+	546.12246	219.0
[M-H]-	522.12596	216.7
[M+NH4]+	541.16706	218.8
[M+K]+	562.09640	231.8
[M+H-H2O]+	506.13050	208.2
[M+HCOO]-	568.13144	220.9
[M+CH3COO]-	582.14709	243.5
[M+Na-2H]-	544.10791	228.4
[M]+	523.13269	210.8
[M]-	523.13379	210.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

524.14052

217.9

[M+Na]+

546.12246

219.0

[M-H]-

522.12596

216.7

[M+NH4]+

541.16706

218.8

[M+K]+

562.09640

231.8

[M+H-H2O]+

506.13050

208.2

[M+HCOO]-

568.13144

220.9

[M+CH3COO]-

582.14709

243.5

[M+Na-2H]-

544.10791

228.4

[M]+

523.13269

210.8

[M]-

523.13379

210.8

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

Deoxyribonucleic acid

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe