PubChemLite - Dibutyryl cyclic gmp (C18H24N5O9P)

Structural Information

Molecular Formula

SMILES

CCCC(=O)NC1=NC2=C(C(=O)N1)N=CN2[C@H]3[C@H]4[C@@H]([C@H](O3)COC(=O)CCC)OP(=O)(O4)O

InChI

InChI=1S/C18H24N5O9P/c1-3-5-10(24)20-18-21-15-12(16(26)22-18)19-8-23(15)17-14-13(31-33(27,28)32-14)9(30-17)7-29-11(25)6-4-2/h8-9,13-14,17H,3-7H2,1-2H3,(H,27,28)(H2,20,21,22,24,26)/t9-,13-,14-,17-/m1/s1

InChIKey

QYBMFOHWPCKWQB-KRQFVHPKSA-N

Compound name

[(3aR,4R,6R,6aR)-4-[2-(butanoylamino)-6-oxo-1H-purin-9-yl]-2-hydroxy-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-6-yl]methyl butanoate

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]+	486.13844	205.5
[M+Na]+	508.12038	211.2
[M-H]-	484.12388	208.6
[M+NH4]+	503.16498	211.2
[M+K]+	524.09432	213.3
[M+H-H2O]+	468.12842	197.7
[M+HCOO]-	530.12936	221.6
[M+CH3COO]-	544.14501	234.8
[M+Na-2H]-	506.10583	200.9
[M]+	485.13061	213.6
[M]-	485.13171	213.6

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

486.13844

205.5

[M+Na]+

508.12038

211.2

[M-H]-

484.12388

208.6

[M+NH4]+

503.16498

211.2

[M+K]+

524.09432

213.3

[M+H-H2O]+

468.12842

197.7

[M+HCOO]-

530.12936

221.6

[M+CH3COO]-

544.14501

234.8

[M+Na-2H]-

506.10583

200.9

[M]+

485.13061

213.6

[M]-

485.13171

213.6

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

Dibutyryl cyclic gmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe