PubChemLite - 3-phosphoadenylylselenate (C10H15N5O13P2Se)

Structural Information

Molecular Formula

SMILES

C1=NC(=C2C(=N1)N(C=N2)[C@H]3[C@@H]([C@@H]([C@H](O3)COP(=O)(O)O[Se](=O)(=O)O)OP(=O)(O)O)O)N

InChI

InChI=1S/C10H15N5O13P2Se/c11-8-5-9(13-2-12-8)15(3-14-5)10-6(16)7(27-29(17,18)19)4(26-10)1-25-30(20,21)28-31(22,23)24/h2-4,6-7,10,16H,1H2,(H,20,21)(H2,11,12,13)(H2,17,18,19)(H,22,23,24)/t4-,6-,7-,10-/m1/s1

InChIKey

AZRLZPIFEZUZLW-KQYNXXCUSA-N

Compound name

[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-4-hydroxy-3-phosphonooxyoxolan-2-yl]methyl selenono 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]+	555.93794	195.0
[M+Na]+	577.91988	200.0
[M+NH4]+	572.96448	196.3
[M+K]+	593.89382	199.1
[M-H]-	553.92338	189.7
[M+Na-2H]-	575.90533	194.5
[M]+	554.93011	193.9
[M]-	554.93121	193.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

555.93794

195.0

[M+Na]+

577.91988

200.0

[M+NH4]+

572.96448

196.3

[M+K]+

593.89382

199.1

[M-H]-

553.92338

189.7

[M+Na-2H]-

575.90533

194.5

[M]+

554.93011

193.9

[M]-

554.93121

193.9

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

3-phosphoadenylylselenate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe