CID 84011

89170-55-8

Structural Information

Molecular Formula
C19H26Cl2N4O6
SMILES
CN1CCN(CC1)CCC(=O)OCC(C(C2=CC=C(C=C2)[N+](=O)[O-])O)NC(=O)C(Cl)Cl
InChI
InChI=1S/C19H26Cl2N4O6/c1-23-8-10-24(11-9-23)7-6-16(26)31-12-15(22-19(28)18(20)21)17(27)13-2-4-14(5-3-13)25(29)30/h2-5,15,17-18,27H,6-12H2,1H3,(H,22,28)
InChIKey
XRMNANHCMUWEIR-UHFFFAOYSA-N
Compound name
[2-[(2,2-dichloroacetyl)amino]-3-hydroxy-3-(4-nitrophenyl)propyl] 3-(4-methylpiperazin-1-yl)propanoate
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

476.12292 Da
Monoisotopic Mass

1.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 477.13020 200.4
[M+Na]+ 499.11214 199.7
[M-H]- 475.11564 200.7
[M+NH4]+ 494.15674 204.1
[M+K]+ 515.08608 192.8
[M+H-H2O]+ 459.12018 197.2
[M+HCOO]- 521.12112 204.1
[M+CH3COO]- 535.13677 226.0
[M+Na-2H]- 497.09759 198.4
[M]+ 476.12237 199.8
[M]- 476.12347 199.8
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

No patent data available for this compound.