CID 126343

D-glucose, 3-((((2-chloroethyl)nitrosoamino)carbonyl)amino)-

Structural Information

Molecular Formula
C9H16ClN3O7
SMILES
C(CCl)N(C(=O)N[C@H]([C@H](C=O)O)[C@@H]([C@@H](CO)O)O)N=O
InChI
InChI=1S/C9H16ClN3O7/c10-1-2-13(12-20)9(19)11-7(5(16)3-14)8(18)6(17)4-15/h3,5-8,15-18H,1-2,4H2,(H,11,19)/t5-,6+,7+,8+/m0/s1
InChIKey
IMJRVRXAQMLTQC-LXGUWJNJSA-N
Compound name
1-(2-chloroethyl)-1-nitroso-3-[(2R,3S,4S,5R)-2,4,5,6-tetrahydroxy-1-oxohexan-3-yl]urea
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

313.0677 Da
Monoisotopic Mass

-2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 314.07498 165.1
[M+Na]+ 336.05692 166.6
[M+NH4]+ 331.10152 166.2
[M+K]+ 352.03086 168.5
[M-H]- 312.06042 159.3
[M+Na-2H]- 334.04237 161.8
[M]+ 313.06715 162.7
[M]- 313.06825 162.7
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