CID 11219908

Monohydroxymelphalan

Structural Information

Molecular Formula
C13H19ClN2O3
SMILES
C1=CC(=CC=C1C[C@@H](C(=O)O)N)N(CCO)CCCl
InChI
InChI=1S/C13H19ClN2O3/c14-5-6-16(7-8-17)11-3-1-10(2-4-11)9-12(15)13(18)19/h1-4,12,17H,5-9,15H2,(H,18,19)/t12-/m0/s1
InChIKey
CPWJECQKVRUIOI-LBPRGKRZSA-N
Compound name
(2S)-2-amino-3-[4-[2-chloroethyl(2-hydroxyethyl)amino]phenyl]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

4
References

46
Patents

286.10843 Da
Monoisotopic Mass

-1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 287.11571 165.5
[M+Na]+ 309.09765 170.0
[M-H]- 285.10115 166.7
[M+NH4]+ 304.14225 180.3
[M+K]+ 325.07159 166.5
[M+H-H2O]+ 269.10569 159.5
[M+HCOO]- 331.10663 182.1
[M+CH3COO]- 345.12228 203.1
[M+Na-2H]- 307.08310 165.8
[M]+ 286.10788 166.7
[M]- 286.10898 166.7
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