PubChemLite - D4a 5'-opsoh2(ph) (C16H16N5O3PS)

Structural Information

Molecular Formula

SMILES

C1=CC=C(C=C1)P(=S)(O)OC[C@@H]2C=C[C@@H](O2)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C16H16N5O3PS/c17-15-14-16(19-9-18-15)21(10-20-14)13-7-6-11(24-13)8-23-25(22,26)12-4-2-1-3-5-12/h1-7,9-11,13H,8H2,(H,22,26)(H2,17,18,19)/t11-,13+,25?/m0/s1

InChIKey

WJJBHMUKCPBVTE-QQPAWKJLSA-N

Compound name

9-[(2R,5S)-5-[[hydroxy(phenyl)phosphinothioyl]oxymethyl]-2,5-dihydrofuran-2-yl]purin-6-amine

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]+	390.07842	183.7
[M+Na]+	412.06036	192.7
[M-H]-	388.06386	188.8
[M+NH4]+	407.10496	192.8
[M+K]+	428.03430	189.0
[M+H-H2O]+	372.06840	173.1
[M+HCOO]-	434.06934	202.6
[M+CH3COO]-	448.08499	193.3
[M+Na-2H]-	410.04581	182.6
[M]+	389.07059	186.9
[M]-	389.07169	186.9

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

390.07842

183.7

[M+Na]+

412.06036

192.7

[M-H]-

388.06386

188.8

[M+NH4]+

407.10496

192.8

[M+K]+

428.03430

189.0

[M+H-H2O]+

372.06840

173.1

[M+HCOO]-

434.06934

202.6

[M+CH3COO]-

448.08499

193.3

[M+Na-2H]-

410.04581

182.6

[M]+

389.07059

186.9

[M]-

389.07169

186.9

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

D4a 5'-opsoh2(ph)

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe