CID 3052151

Dl-phenylalanine, 4-(bis(2-chloroethyl)amino)-n-dl-valyl-, ethyl ester, monohydrobromide

Structural Information

Molecular Formula
C20H31Cl2N3O3
SMILES
CCOC(=O)[C@H](CC1=CC=C(C=C1)N(CCCl)CCCl)NC(=O)[C@H](C(C)C)N
InChI
InChI=1S/C20H31Cl2N3O3/c1-4-28-20(27)17(24-19(26)18(23)14(2)3)13-15-5-7-16(8-6-15)25(11-9-21)12-10-22/h5-8,14,17-18H,4,9-13,23H2,1-3H3,(H,24,26)/t17-,18-/m0/s1
InChIKey
FOGDYNJWCOEMQT-ROUUACIJSA-N
Compound name
ethyl (2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]-3-[4-[bis(2-chloroethyl)amino]phenyl]propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

431.17426 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 432.18154 205.7
[M+Na]+ 454.16348 207.5
[M-H]- 430.16698 208.3
[M+NH4]+ 449.20808 216.2
[M+K]+ 470.13742 203.9
[M+H-H2O]+ 414.17152 199.3
[M+HCOO]- 476.17246 216.6
[M+CH3COO]- 490.18811 237.9
[M+Na-2H]- 452.14893 199.7
[M]+ 431.17371 211.4
[M]- 431.17481 211.4
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.