PubChemLite - 8-pcpt-cgmp (C16H15ClN5O7PS)

Structural Information

Molecular Formula

SMILES

C1[C@@H]2[C@H]([C@H]([C@@H](O2)N3C4=C(C(=O)NC(=N4)N)N=C3SC5=CC=C(C=C5)Cl)O)OP(=O)(O1)O

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)14-10(23)11-8(28-14)5-27-30(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

ZDJHIEHUVPCEDK-IDTAVKCVSA-N

Compound name

9-[(4aR,6R,7R,7aS)-2,7-dihydroxy-2-oxo-4a,6,7,7a-tetrahydro-4H-furo[3,2-d][1,3,2]dioxaphosphinin-6-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	199.0
[M+Na]+	510.00106	209.6
[M-H]-	486.00456	204.3
[M+NH4]+	505.04566	204.2
[M+K]+	525.97500	208.1
[M+H-H2O]+	470.00910	191.1
[M+HCOO]-	532.01004	206.2
[M+CH3COO]-	546.02569	207.1
[M+Na-2H]-	507.98651	195.7
[M]+	487.01129	204.7
[M]-	487.01239	204.7

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

488.01912

199.0

[M+Na]+

510.00106

209.6

[M-H]-

486.00456

204.3

[M+NH4]+

505.04566

204.2

[M+K]+

525.97500

208.1

[M+H-H2O]+

470.00910

191.1

[M+HCOO]-

532.01004

206.2

[M+CH3COO]-

546.02569

207.1

[M+Na-2H]-

507.98651

195.7

[M]+

487.01129

204.7

[M]-

487.01239

204.7

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

8-pcpt-cgmp

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe