PubChemLite - Thiosangivamycin (C12H15N5O4S)

Structural Information

Molecular Formula

SMILES

C1=C(C2=C(N=CN=C2N1[C@H]3[C@@H]([C@@H]([C@H](O3)CO)O)O)N)C(=S)N

InChI

InChI=1S/C12H15N5O4S/c13-9-6-4(10(14)22)1-17(11(6)16-3-15-9)12-8(20)7(19)5(2-18)21-12/h1,3,5,7-8,12,18-20H,2H2,(H2,14,22)(H2,13,15,16)/t5-,7-,8-,12-/m1/s1

InChIKey

XZOKDXWQSCIKCM-JTFADIMSSA-N

Compound name

4-amino-7-[(2R,3R,4S,5R)-3,4-dihydroxy-5-(hydroxymethyl)oxolan-2-yl]pyrrolo[2,3-d]pyrimidine-5-carbothioamide

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]+	326.09175	171.3
[M+Na]+	348.07369	180.9
[M-H]-	324.07719	173.1
[M+NH4]+	343.11829	182.9
[M+K]+	364.04763	176.6
[M+H-H2O]+	308.08173	165.5
[M+HCOO]-	370.08267	182.9
[M+CH3COO]-	384.09832	181.0
[M+Na-2H]-	346.05914	168.6
[M]+	325.08392	171.8
[M]-	325.08502	171.8

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

326.09175

171.3

[M+Na]+

348.07369

180.9

[M-H]-

324.07719

173.1

[M+NH4]+

343.11829

182.9

[M+K]+

364.04763

176.6

[M+H-H2O]+

308.08173

165.5

[M+HCOO]-

370.08267

182.9

[M+CH3COO]-

384.09832

181.0

[M+Na-2H]-

346.05914

168.6

[M]+

325.08392

171.8

[M]-

325.08502

171.8

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

Thiosangivamycin

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe