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
2
Annotation Hits

200
References

35342
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

literature stripe

Patent stripe

patents stripe