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 192.7
[M+Na]+ 412.11652 196.1
[M-H]- 388.12002 195.5
[M+NH4]+ 407.16112 204.9
[M+K]+ 428.09046 192.0
[M+H-H2O]+ 372.12456 186.3
[M+HCOO]- 434.12550 206.3
[M+CH3COO]- 448.14115 227.5
[M+Na-2H]- 410.10197 190.4
[M]+ 389.12675 198.3
[M]- 389.12785 198.3
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.