CID 23615975

1-methyl-1-nitroso-3-[(2r,3r,4s,5r)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea

Structural Information

Molecular Formula
C8H15N3O7
SMILES
CN(C(=O)N[C@@H](C=O)[C@H]([C@@H]([C@@H](CO)O)O)O)N=O
InChI
InChI=1S/C8H15N3O7/c1-11(10-18)8(17)9-4(2-12)6(15)7(16)5(14)3-13/h2,4-7,13-16H,3H2,1H3,(H,9,17)/t4-,5+,6+,7+/m0/s1
InChIKey
AGRCPNMCOXLKFO-BDVNFPICSA-N
Compound name
1-methyl-1-nitroso-3-[(2R,3R,4S,5R)-3,4,5,6-tetrahydroxy-1-oxohexan-2-yl]urea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

172
Patents

265.091 Da
Monoisotopic Mass

-3.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 266.098276 155.5
[M+Na]+ 288.080218 157.3
[M-H]- 264.083724 152.6
[M+NH4]+ 283.124823 168.6
[M+K]+ 304.054158 160.3
[M+H-H2O]+ 248.088260 148.5
[M+HCOO]- 310.089201 174.8
[M+CH3COO]- 324.104851 200.5
[M+Na-2H]- 286.065666 154.1
[M]+ 265.09045142 155.0
[M]- 265.09154858 155.0
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

patents stripe