CID 9883222

Ecomustine

Structural Information

Molecular Formula
C10H18ClN3O6
SMILES
CO[C@@H]1C[C@H]([C@@H]([C@H](O1)CO)O)NC(=O)N(CCCl)N=O
InChI
InChI=1S/C10H18ClN3O6/c1-19-8-4-6(9(16)7(5-15)20-8)12-10(17)14(13-18)3-2-11/h6-9,15-16H,2-5H2,1H3,(H,12,17)/t6-,7-,8+,9+/m1/s1
InChIKey
YQYBWJPESSJLTK-HXFLIBJXSA-N
Compound name
1-(2-chloroethyl)-3-[(2R,3S,4R,6S)-3-hydroxy-2-(hydroxymethyl)-6-methoxyoxan-4-yl]-1-nitrosourea
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

5
References

10677
Patents

311.0884 Da
Monoisotopic Mass

0.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 312.09568 166.6
[M+Na]+ 334.07762 172.3
[M+NH4]+ 329.12222 170.6
[M+K]+ 350.05156 170.6
[M-H]- 310.08112 167.3
[M+Na-2H]- 332.06307 166.6
[M]+ 311.08785 167.1
[M]- 311.08895 167.1
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

patents stripe