CID 460612

Melphalan

Structural Information

Molecular Formula

C₁₃H₁₈Cl₂N₂O₂

SMILES

C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCCl)CCCl

InChI

InChI=1S/C13H18Cl2N2O2/c14-5-7-17(8-6-15)11-3-1-10(2-4-11)9-12(16)13(18)19/h1-4,12H,5-9,16H2,(H,18,19)/t12-/m0/s1

InChIKey

SGDBTWWWUNNDEQ-LBPRGKRZSA-N

Compound name

(2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoic acid

Related CIDs

2D Structure

compound 2d structure

8
Annotation Hits: 8492
References: 46096
Patents: 304.07452 Da
Monoisotopic Mass: -0.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[M+H]+	305.081796	168.3
[M+Na]+	327.063738	173.8
[M-H]-	303.067244	170.3
[M+NH4]+	322.108343	183.6
[M+K]+	343.037678	169.0
[M+H-H2O]+	287.071780	163.2
[M+HCOO]-	349.072721	181.2
[M+CH3COO]-	363.088371	207.6
[M+Na-2H]-	325.049186	168.3
[M]+	304.07397142	171.2
[M]-	304.07506858	171.2

Literature stripe

literature stripe

Patent stripe

patents stripe