CID 3006170

Thiosangivamycin

Structural Information

Molecular Formula
C12H15N5O4S
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

compound 2d structure
1
Annotation Hits

7
References

22
Patents

325.08447 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[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 (Ų) per adduct calculated using CCSbase.

Literature stripe

No literature data available for this compound.

Patent stripe

No patent data available for this compound.