CID 161649

Beta-methylstreptozotocin

Structural Information

Molecular Formula
C9H17N3O7
SMILES
CN(C(=O)N[C@@H]1[C@H]([C@@H]([C@H](O[C@H]1OC)CO)O)O)N=O
InChI
InChI=1S/C9H17N3O7/c1-12(11-17)9(16)10-5-7(15)6(14)4(3-13)19-8(5)18-2/h4-8,13-15H,3H2,1-2H3,(H,10,16)/t4-,5-,6-,7-,8-/m1/s1
InChIKey
GCHXDOZUGBLXKB-FMDGEEDCSA-N
Compound name
3-[(2R,3R,4R,5S,6R)-4,5-dihydroxy-6-(hydroxymethyl)-2-methoxyoxan-3-yl]-1-methyl-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

279.10666 Da
Monoisotopic Mass

-0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 280.11394 158.2
[M+Na]+ 302.09588 162.6
[M-H]- 278.09938 161.1
[M+NH4]+ 297.14048 171.3
[M+K]+ 318.06982 165.3
[M+H-H2O]+ 262.10392 151.1
[M+HCOO]- 324.10486 178.7
[M+CH3COO]- 338.12051 205.2
[M+Na-2H]- 300.08133 160.2
[M]+ 279.10611 159.1
[M]- 279.10721 159.1
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

No patent data available for this compound.