CID 14399

N-acetylmelphalan

Structural Information

Molecular Formula
C15H20Cl2N2O3
SMILES
CC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C15H20Cl2N2O3/c1-11(20)18-14(15(21)22)10-12-2-4-13(5-3-12)19(8-6-16)9-7-17/h2-5,14H,6-10H2,1H3,(H,18,20)(H,21,22)
InChIKey
NZEYWBNQKCRBFO-UHFFFAOYSA-N
Compound name
2-acetamido-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

7
References

78
Patents

346.08508 Da
Monoisotopic Mass

1.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 347.09236 177.9
[M+Na]+ 369.07430 187.1
[M+NH4]+ 364.11890 183.6
[M+K]+ 385.04824 181.6
[M-H]- 345.07780 178.5
[M+Na-2H]- 367.05975 181.3
[M]+ 346.08453 179.6
[M]- 346.08563 179.6
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