CID 451706

Chlorozotocin

Structural Information

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

2D Structure

compound 2d structure
6
Annotation Hits

134
References

17922
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 163.5
[M+Na]+ 336.05692 165.8
[M-H]- 312.06042 160.8
[M+NH4]+ 331.10152 175.8
[M+K]+ 352.03086 166.5
[M+H-H2O]+ 296.06496 158.1
[M+HCOO]- 358.06590 178.6
[M+CH3COO]- 372.08155 207.0
[M+Na-2H]- 334.04237 161.7
[M]+ 313.06715 165.7
[M]- 313.06825 165.7
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.