CID 3042774

60557-47-3

Structural Information

Molecular Formula
C22H34Cl2N2O3
SMILES
CCCCCCCCC(=O)NC(CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C22H34Cl2N2O3/c1-2-3-4-5-6-7-8-21(27)25-20(22(28)29)17-18-9-11-19(12-10-18)26(15-13-23)16-14-24/h9-12,20H,2-8,13-17H2,1H3,(H,25,27)(H,28,29)
InChIKey
QJUBLGIEVIKWDX-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(nonanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

444.19464 Da
Monoisotopic Mass

6.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 445.20192 209.6
[M+Na]+ 467.18386 211.4
[M-H]- 443.18736 210.7
[M+NH4]+ 462.22846 219.5
[M+K]+ 483.15780 205.5
[M+H-H2O]+ 427.19190 202.9
[M+HCOO]- 489.19284 219.8
[M+CH3COO]- 503.20849 235.6
[M+Na-2H]- 465.16931 205.1
[M]+ 444.19409 217.0
[M]- 444.19519 217.0
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.