CID 3052147

L-phenylalanine, 4-(bis(2-chloroethyl)amino)-n-glycyl-, ethyl ester, monohydrobromide

Structural Information

Molecular Formula
C17H25Cl2N3O3
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)CN
InChI
InChI=1S/C17H25Cl2N3O3/c1-2-25-17(24)15(21-16(23)12-20)11-13-3-5-14(6-4-13)22(9-7-18)10-8-19/h3-6,15H,2,7-12,20H2,1H3,(H,21,23)/t15-/m0/s1
InChIKey
ZRAJAQITLCXHJV-HNNXBMFYSA-N
Compound name
ethyl (2S)-2-[(2-aminoacetyl)amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

389.1273 Da
Monoisotopic Mass

2.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 390.13458 190.8
[M+Na]+ 412.11652 198.5
[M+NH4]+ 407.16112 195.8
[M+K]+ 428.09046 192.9
[M-H]- 388.12002 191.8
[M+Na-2H]- 410.10197 193.3
[M]+ 389.12675 192.2
[M]- 389.12785 192.2
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.