PubChemLite - Spirooxathioltbsxyloa (C19H30N6O5SSi)

Structural Information

Molecular Formula

SMILES

CC(C)(C)[Si](C)(C)O[C@H]1[C@@H](O[C@@H](C12CS(=O)(=O)C=C2N)CO)N3C=NC4=C(N=CN=C43)N

InChI

InChI=1S/C19H30N6O5SSi/c1-18(2,3)32(4,5)30-14-17(25-10-24-13-15(21)22-9-23-16(13)25)29-12(6-26)19(14)8-31(27,28)7-11(19)20/h7,9-10,12,14,17,26H,6,8,20H2,1-5H3,(H2,21,22,23)/t12-,14+,17-,19?/m1/s1

InChIKey

PZMJWJGCCRKUFB-FCWLYJFLSA-N

Compound name

[(1S,3R,4R)-9-amino-3-(6-aminopurin-9-yl)-4-[tert-butyl(dimethyl)silyl]oxy-7,7-dioxo-2-oxa-7lambda6-thiaspiro[4.4]non-8-en-1-yl]methanol

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]+	483.18404	207.1
[M+Na]+	505.16598	216.9
[M-H]-	481.16948	212.8
[M+NH4]+	500.21058	219.2
[M+K]+	521.13992	215.1
[M+H-H2O]+	465.17402	203.6
[M+HCOO]-	527.17496	216.9
[M+CH3COO]-	541.19061	232.5
[M+Na-2H]-	503.15143	209.1
[M]+	482.17621	213.4
[M]-	482.17731	213.4

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

483.18404

207.1

[M+Na]+

505.16598

216.9

[M-H]-

481.16948

212.8

[M+NH4]+

500.21058

219.2

[M+K]+

521.13992

215.1

[M+H-H2O]+

465.17402

203.6

[M+HCOO]-

527.17496

216.9

[M+CH3COO]-

541.19061

232.5

[M+Na-2H]-

503.15143

209.1

[M]+

482.17621

213.4

[M]-

482.17731

213.4

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

Spirooxathioltbsxyloa

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe