PubChemLite - 5-n-butylcytidine 3',5'-cyclic monophosphate (C13H20N3O7P)

Structural Information

Molecular Formula

SMILES

CCCCC1=CN(C(=O)N=C1N)[C@H]2[C@@H](C3C(O2)COP(=O)(O3)O)O

InChI

InChI=1S/C13H20N3O7P/c1-2-3-4-7-5-16(13(18)15-11(7)14)12-9(17)10-8(22-12)6-21-24(19,20)23-10/h5,8-10,12,17H,2-4,6H2,1H3,(H,19,20)(H2,14,15,18)/t8?,9-,10?,12-/m1/s1

InChIKey

CRAQVGQJWSIGOT-LCLYSXEGSA-N

Compound name

4-amino-5-butyl-1-[(6R,7R)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-yl]pyrimidin-2-one

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]+	362.11116	183.2
[M+Na]+	384.09310	190.6
[M-H]-	360.09660	186.1
[M+NH4]+	379.13770	192.4
[M+K]+	400.06704	191.3
[M+H-H2O]+	344.10114	173.6
[M+HCOO]-	406.10208	200.5
[M+CH3COO]-	420.11773	212.9
[M+Na-2H]-	382.07855	182.3
[M]+	361.10333	185.3
[M]-	361.10443	185.3

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

362.11116

183.2

[M+Na]+

384.09310

190.6

[M-H]-

360.09660

186.1

[M+NH4]+

379.13770

192.4

[M+K]+

400.06704

191.3

[M+H-H2O]+

344.10114

173.6

[M+HCOO]-

406.10208

200.5

[M+CH3COO]-

420.11773

212.9

[M+Na-2H]-

382.07855

182.3

[M]+

361.10333

185.3

[M]-

361.10443

185.3

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

5-n-butylcytidine 3',5'-cyclic monophosphate

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe