CID 104257

N(super alpha)-(3-di-(2-chloroethyl)amino)-4-methylbenzoyl-dl-phenylalanine sodium salt

Structural Information

Molecular Formula
C21H24Cl2N2O3
SMILES
CC1=C(C=C(C=C1)C(=O)NC(CC2=CC=CC=C2)C(=O)O)N(CCCl)CCCl
InChI
InChI=1S/C21H24Cl2N2O3/c1-15-7-8-17(14-19(15)25(11-9-22)12-10-23)20(26)24-18(21(27)28)13-16-5-3-2-4-6-16/h2-8,14,18H,9-13H2,1H3,(H,24,26)(H,27,28)
InChIKey
WUSHPLBXBUKHBV-UHFFFAOYSA-N
Compound name
2-[[3-[bis(2-chloroethyl)amino]-4-methylbenzoyl]amino]-3-phenylpropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

422.1164 Da
Monoisotopic Mass

4.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 423.12368 199.4
[M+Na]+ 445.10562 210.6
[M+NH4]+ 440.15022 205.3
[M+K]+ 461.07956 203.4
[M-H]- 421.10912 202.7
[M+Na-2H]- 443.09107 205.0
[M]+ 422.11585 202.3
[M]- 422.11695 202.3
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.

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No patent data available for this compound.