CID 3053968

Dl-phenylalanine, n-beta-alanyl-4-(bis(2-chloroethyl)amino)-, ethyl ester, monohydrobromide

Structural Information

Molecular Formula
C18H27Cl2N3O3
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)CCN
InChI
InChI=1S/C18H27Cl2N3O3/c1-2-26-18(25)16(22-17(24)7-10-21)13-14-3-5-15(6-4-14)23(11-8-19)12-9-20/h3-6,16H,2,7-13,21H2,1H3,(H,22,24)/t16-/m0/s1
InChIKey
JVJIJRDQSYNSKC-INIZCTEOSA-N
Compound name
ethyl (2S)-2-(3-aminopropanoylamino)-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

403.14294 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 404.15022 197.2
[M+Na]+ 426.13216 200.2
[M-H]- 402.13566 199.8
[M+NH4]+ 421.17676 208.8
[M+K]+ 442.10610 195.8
[M+H-H2O]+ 386.14020 190.5
[M+HCOO]- 448.14114 210.5
[M+CH3COO]- 462.15679 230.4
[M+Na-2H]- 424.11761 194.4
[M]+ 403.14239 203.1
[M]- 403.14349 203.1
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.