CID 37278

N-formyl-l-sarcolysin

Structural Information

Molecular Formula
C14H18Cl2N2O3
SMILES
C1=CC(=CC=C1CC(C(=O)O)NC=O)N(CCCl)CCCl
InChI
InChI=1S/C14H18Cl2N2O3/c15-5-7-18(8-6-16)12-3-1-11(2-4-12)9-13(14(20)21)17-10-19/h1-4,10,13H,5-9H2,(H,17,19)(H,20,21)
InChIKey
ZPOLNCDBPYJDSE-UHFFFAOYSA-N
Compound name
3-[4-[bis(2-chloroethyl)amino]phenyl]-2-formamidopropanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

327
Patents

332.06946 Da
Monoisotopic Mass

2.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 333.07674 173.6
[M+Na]+ 355.05868 178.9
[M-H]- 331.06218 176.0
[M+NH4]+ 350.10328 187.9
[M+K]+ 371.03262 174.2
[M+H-H2O]+ 315.06672 168.2
[M+HCOO]- 377.06766 187.2
[M+CH3COO]- 391.08331 212.3
[M+Na-2H]- 353.04413 174.3
[M]+ 332.06891 178.7
[M]- 332.07001 178.7
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

patents stripe