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
5
Annotation Hits

135
References

28581
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

literature stripe

Patent stripe

patents stripe