CID 3042784

60557-52-0

Structural Information

Molecular Formula
C21H24Cl2N2O4
SMILES
C1=CC=C(C=C1)COC(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C21H24Cl2N2O4/c22-10-12-25(13-11-23)18-8-6-16(7-9-18)14-19(20(26)27)24-21(28)29-15-17-4-2-1-3-5-17/h1-9,19H,10-15H2,(H,24,28)(H,26,27)/t19-/m0/s1
InChIKey
KVMWERWMJVWWIY-IBGZPJMESA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-(phenylmethoxycarbonylamino)propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

2
Patents

438.1113 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 439.11858 200.5
[M+Na]+ 461.10052 203.7
[M-H]- 437.10402 205.5
[M+NH4]+ 456.14512 210.1
[M+K]+ 477.07446 198.7
[M+H-H2O]+ 421.10856 193.0
[M+HCOO]- 483.10950 212.6
[M+CH3COO]- 497.12515 230.1
[M+Na-2H]- 459.08597 199.5
[M]+ 438.11075 206.8
[M]- 438.11185 206.8
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

patents stripe