CID 3046023

Erythro-n-(3-(di-(2-chloroethyl)amino)-4-methylbenzoyl)-dl-phenylserine ethyl ester

Structural Information

Molecular Formula
C23H28Cl2N2O4
SMILES
CCOC(=O)[C@@H]([C@@H](C1=CC=CC=C1)O)NC(=O)C2=CC(=C(C=C2)C)N(CCCl)CCCl
InChI
InChI=1S/C23H28Cl2N2O4/c1-3-31-23(30)20(21(28)17-7-5-4-6-8-17)26-22(29)18-10-9-16(2)19(15-18)27(13-11-24)14-12-25/h4-10,15,20-21,28H,3,11-14H2,1-2H3,(H,26,29)/t20-,21-/m1/s1
InChIKey
MPAQGQNPHJFAHN-NHCUHLMSSA-N
Compound name
ethyl (2R,3R)-2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-hydroxy-3-phenylpropanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

466.1426 Da
Monoisotopic Mass

4.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 467.14988 208.9
[M+Na]+ 489.13182 211.9
[M-H]- 465.13532 214.0
[M+NH4]+ 484.17642 217.6
[M+K]+ 505.10576 207.2
[M+H-H2O]+ 449.13986 201.5
[M+HCOO]- 511.14080 219.4
[M+CH3COO]- 525.15645 237.9
[M+Na-2H]- 487.11727 205.1
[M]+ 466.14205 215.8
[M]- 466.14315 215.8
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.