CID 3033867

Mannomustine

Structural Information

Molecular Formula
C10H22Cl2N2O4
SMILES
C(CCl)NC[C@H]([C@H]([C@@H]([C@@H](CNCCCl)O)O)O)O
InChI
InChI=1S/C10H22Cl2N2O4/c11-1-3-13-5-7(15)9(17)10(18)8(16)6-14-4-2-12/h7-10,13-18H,1-6H2/t7-,8-,9-,10-/m1/s1
InChIKey
MQXVYODZCMMZEM-ZYUZMQFOSA-N
Compound name
(2R,3R,4R,5R)-1,6-bis(2-chloroethylamino)hexane-2,3,4,5-tetrol
Related CIDs

2D Structure

compound 2d structure
3
Annotation Hits

200
References

31233
Patents

304.09567 Da
Monoisotopic Mass

-1.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 305.10295 165.4
[M+Na]+ 327.08489 167.6
[M-H]- 303.08839 159.1
[M+NH4]+ 322.12949 178.1
[M+K]+ 343.05883 163.3
[M+H-H2O]+ 287.09293 162.2
[M+HCOO]- 349.09387 172.1
[M+CH3COO]- 363.10952 199.4
[M+Na-2H]- 325.07034 163.2
[M]+ 304.09512 165.3
[M]- 304.09622 165.3
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.