CID 3042772

60557-46-2

Structural Information

Molecular Formula
C19H28Cl2N2O3
SMILES
CCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C19H28Cl2N2O3/c1-2-3-4-5-18(24)22-17(19(25)26)14-15-6-8-16(9-7-15)23(12-10-20)13-11-21/h6-9,17H,2-5,10-14H2,1H3,(H,22,24)(H,25,26)/t17-/m0/s1
InChIKey
VDUOECSFBILUNO-KRWDZBQOSA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(hexanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

402.1477 Da
Monoisotopic Mass

4.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 403.15498 196.3
[M+Na]+ 425.13692 199.3
[M-H]- 401.14042 197.9
[M+NH4]+ 420.18152 207.8
[M+K]+ 441.11086 194.0
[M+H-H2O]+ 385.14496 190.1
[M+HCOO]- 447.14590 207.4
[M+CH3COO]- 461.16155 227.0
[M+Na-2H]- 423.12237 193.3
[M]+ 402.14715 202.6
[M]- 402.14825 202.6
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.