CID 3048643

Leucylmelphalan ethyl ester hydrochloride

Structural Information

Molecular Formula
C21H33Cl2N3O3
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)[C@H](CC(C)C)N
InChI
InChI=1S/C21H33Cl2N3O3/c1-4-29-21(28)19(25-20(27)18(24)13-15(2)3)14-16-5-7-17(8-6-16)26(11-9-22)12-10-23/h5-8,15,18-19H,4,9-14,24H2,1-3H3,(H,25,27)/t18-,19-/m0/s1
InChIKey
XETAMFBLYNZRLZ-OALUTQOASA-N
Compound name
ethyl (2S)-2-[[(2S)-2-amino-4-methylpentanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

445.1899 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 446.19718 210.2
[M+Na]+ 468.17912 211.6
[M-H]- 444.18262 212.6
[M+NH4]+ 463.22372 220.1
[M+K]+ 484.15306 207.8
[M+H-H2O]+ 428.18716 203.6
[M+HCOO]- 490.18810 220.8
[M+CH3COO]- 504.20375 240.7
[M+Na-2H]- 466.16457 203.7
[M]+ 445.18935 216.3
[M]- 445.19045 216.3
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.