PubChemLite - Cpt-2,3-cgmp (C16H15ClN5O7PS)

Structural Information

Molecular Formula

SMILES

C1=CC(=CC=C1SC2=NC3=C(N2[C@H]4[C@H]5[C@@H]([C@H](O4)CO)OP(=O)(O5)O)N=C(NC3=O)N)Cl

InChI

InChI=1S/C16H15ClN5O7PS/c17-6-1-3-7(4-2-6)31-16-19-9-12(20-15(18)21-13(9)24)22(16)14-11-10(8(5-23)27-14)28-30(25,26)29-11/h1-4,8,10-11,14,23H,5H2,(H,25,26)(H3,18,20,21,24)/t8-,10-,11-,14-/m1/s1

InChIKey

VOIZVWWRRUEHPM-IDTAVKCVSA-N

Compound name

9-[(3aR,4R,6R,6aR)-2-hydroxy-6-(hydroxymethyl)-2-oxo-3a,4,6,6a-tetrahydrofuro[3,4-d][1,3,2]dioxaphosphol-4-yl]-2-amino-8-(4-chlorophenyl)sulfanyl-1H-purin-6-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]+	488.01912	198.1
[M+Na]+	510.00106	209.3
[M-H]-	486.00456	204.6
[M+NH4]+	505.04566	205.5
[M+K]+	525.97500	208.3
[M+H-H2O]+	470.00910	192.4
[M+HCOO]-	532.01004	207.8
[M+CH3COO]-	546.02569	207.1
[M+Na-2H]-	507.98651	193.1
[M]+	487.01129	206.1
[M]-	487.01239	206.1

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.01912

198.1

[M+Na]+

510.00106

209.3

[M-H]-

486.00456

204.6

[M+NH4]+

505.04566

205.5

[M+K]+

525.97500

208.3

[M+H-H2O]+

470.00910

192.4

[M+HCOO]-

532.01004

207.8

[M+CH3COO]-

546.02569

207.1

[M+Na-2H]-

507.98651

193.1

[M]+

487.01129

206.1

[M]-

487.01239

206.1

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

Cpt-2,3-cgmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe