PubChemLite - Acetyl adenylate (C12H16N5O8P)

Structural Information

Molecular Formula

SMILES

CC(=O)OP(=O)(O)OC[C@@H]1[C@H]([C@H]([C@@H](O1)N2C=NC3=C(N=CN=C32)N)O)O

InChI

InChI=1S/C12H16N5O8P/c1-5(18)25-26(21,22)23-2-6-8(19)9(20)12(24-6)17-4-16-7-10(13)14-3-15-11(7)17/h3-4,6,8-9,12,19-20H,2H2,1H3,(H,21,22)(H2,13,14,15)/t6-,8-,9-,12-/m1/s1

InChIKey

UBPVOHPZRZIJHM-WOUKDFQISA-N

Compound name

[[(2R,3S,4R,5R)-5-(6-aminopurin-9-yl)-3,4-dihydroxyoxolan-2-yl]methoxy-hydroxyphosphoryl] 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]+	390.08092	181.2
[M+Na]+	412.06286	187.7
[M-H]-	388.06636	180.8
[M+NH4]+	407.10746	188.0
[M+K]+	428.03680	188.3
[M+H-H2O]+	372.07090	171.5
[M+HCOO]-	434.07184	199.4
[M+CH3COO]-	448.08749	213.7
[M+Na-2H]-	410.04831	180.1
[M]+	389.07309	184.7
[M]-	389.07419	184.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.08092

181.2

[M+Na]+

412.06286

187.7

[M-H]-

388.06636

180.8

[M+NH4]+

407.10746

188.0

[M+K]+

428.03680

188.3

[M+H-H2O]+

372.07090

171.5

[M+HCOO]-

434.07184

199.4

[M+CH3COO]-

448.08749

213.7

[M+Na-2H]-

410.04831

180.1

[M]+

389.07309

184.7

[M]-

389.07419

184.7

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

Acetyl adenylate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe