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

74
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 178.2
[M+Na]+ 369.07430 182.9
[M-H]- 345.07780 180.6
[M+NH4]+ 364.11890 192.0
[M+K]+ 385.04824 178.5
[M+H-H2O]+ 329.08234 172.8
[M+HCOO]- 391.08328 190.6
[M+CH3COO]- 405.09893 215.5
[M+Na-2H]- 367.05975 177.2
[M]+ 346.08453 183.0
[M]- 346.08563 183.0
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.