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 198.4
[M+Na]+ 445.10562 202.6
[M-H]- 421.10912 203.7
[M+NH4]+ 440.15022 209.0
[M+K]+ 461.07956 196.9
[M+H-H2O]+ 405.11366 191.3
[M+HCOO]- 467.11460 210.2
[M+CH3COO]- 481.13025 229.9
[M+Na-2H]- 443.09107 196.5
[M]+ 422.11585 203.8
[M]- 422.11695 203.8
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.