Adenylyl cytidine (C19H25N8O11P)

Structural Information

Molecular Formula

SMILES

C1=CN(C(=O)N=C1N)C2C(C(C(O2)COP(=O)(O)OC3C(OC(C3O)N4C=NC5=C(N=CN=C54)N)CO)O)O

InChI

InChI=1S/C19H25N8O11P/c20-9-1-2-26(19(32)25-9)17-12(30)11(29)8(37-17)4-35-39(33,34)38-14-7(3-28)36-18(13(14)31)27-6-24-10-15(21)22-5-23-16(10)27/h1-2,5-8,11-14,17-18,28-31H,3-4H2,(H,33,34)(H2,20,25,32)(H2,21,22,23)

InChIKey

NHEPQPHJXSVOGF-UHFFFAOYSA-N

Compound name

[5-(4-amino-2-oxopyrimidin-1-yl)-3,4-dihydroxyoxolan-2-yl]methyl [5-(6-aminopurin-9-yl)-4-hydroxy-2-(hydroxymethyl)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]+	573.145336	217.4
[M+Na]+	595.127278	221.3
[M-H]-	571.130784	208.0
[M+NH4]+	590.171883	216.7
[M+K]+	611.101218	222.5
[M+H-H2O]+	555.135320	203.1
[M+HCOO]-	617.136261	218.6
[M+CH3COO]-	631.151911	222.9
[M+Na-2H]-	593.112726	211.2
[M]+	572.13751142	219.9
[M]-	572.13860858	219.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

573.145336

217.4

[M+Na]+

595.127278

221.3

[M-H]-

571.130784

208.0

[M+NH4]+

590.171883

216.7

[M+K]+

611.101218

222.5

[M+H-H2O]+

555.135320

203.1

[M+HCOO]-

617.136261

218.6

[M+CH3COO]-

631.151911

222.9

[M+Na-2H]-

593.112726

211.2

[M]+

572.13751142

219.9

[M]-

572.13860858

219.9

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

Adenylyl cytidine

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe