CID 3042776

60557-48-4

Structural Information

Molecular Formula
C25H40Cl2N2O3
SMILES
CCCCCCCCCCCC(=O)N[C@@H](CC1=CC=C(C=C1)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C25H40Cl2N2O3/c1-2-3-4-5-6-7-8-9-10-11-24(30)28-23(25(31)32)20-21-12-14-22(15-13-21)29(18-16-26)19-17-27/h12-15,23H,2-11,16-20H2,1H3,(H,28,30)(H,31,32)/t23-/m0/s1
InChIKey
XZJXNDUBPQDTHW-QHCPKHFHSA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(dodecanoylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

486.2416 Da
Monoisotopic Mass

7.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 487.24888 222.8
[M+Na]+ 509.23082 223.3
[M-H]- 485.23432 223.3
[M+NH4]+ 504.27542 230.9
[M+K]+ 525.20476 216.7
[M+H-H2O]+ 469.23886 215.5
[M+HCOO]- 531.23980 231.9
[M+CH3COO]- 545.25545 244.0
[M+Na-2H]- 507.21627 216.8
[M]+ 486.24105 231.3
[M]- 486.24215 231.3
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.

Patent stripe

No patent data available for this compound.