CID 3042786

60557-53-1

Structural Information

Molecular Formula
C20H24Cl2N2O4S
SMILES
CC1=CC=C(C=C1)S(=O)(=O)N[C@@H](CC2=CC=C(C=C2)N(CCCl)CCCl)C(=O)O
InChI
InChI=1S/C20H24Cl2N2O4S/c1-15-2-8-18(9-3-15)29(27,28)23-19(20(25)26)14-16-4-6-17(7-5-16)24(12-10-21)13-11-22/h2-9,19,23H,10-14H2,1H3,(H,25,26)/t19-/m0/s1
InChIKey
MFZUNMYSWKFRSB-IBGZPJMESA-N
Compound name
(2S)-3-[4-[bis(2-chloroethyl)amino]phenyl]-2-[(4-methylphenyl)sulfonylamino]propanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

458.08337 Da
Monoisotopic Mass

4.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 459.09065 201.1
[M+Na]+ 481.07259 205.6
[M-H]- 457.07609 206.8
[M+NH4]+ 476.11719 210.6
[M+K]+ 497.04653 199.7
[M+H-H2O]+ 441.08063 194.6
[M+HCOO]- 503.08157 207.8
[M+CH3COO]- 517.09722 232.0
[M+Na-2H]- 479.05804 200.5
[M]+ 458.08282 208.7
[M]- 458.08392 208.7
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

No patent data available for this compound.