CID 88120

Melphalan ethyl ester hydrochloride

Structural Information

Molecular Formula
C15H22Cl2N2O2
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)N
InChI
InChI=1S/C15H22Cl2N2O2/c1-2-21-15(20)14(18)11-12-3-5-13(6-4-12)19(9-7-16)10-8-17/h3-6,14H,2,7-11,18H2,1H3/t14-/m0/s1
InChIKey
GSHBBCMSNYKVAA-AWEZNQCLSA-N
Compound name
ethyl (2S)-2-amino-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

332.10583 Da
Monoisotopic Mass

2.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.11311 178.0
[M+Na]+ 355.09505 183.2
[M-H]- 331.09855 181.0
[M+NH4]+ 350.13965 193.0
[M+K]+ 371.06899 178.6
[M+H-H2O]+ 315.10309 172.1
[M+HCOO]- 377.10403 191.7
[M+CH3COO]- 391.11968 215.2
[M+Na-2H]- 353.08050 177.4
[M]+ 332.10528 183.4
[M]- 332.10638 183.4
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

patents stripe