CID 2893076

Chembl176127

Structural Information

Molecular Formula
C21H24N4O9S
SMILES
C1COCCN1CCCNC2=C(C=C(C=C2)S(=O)(=O)NC3=CC(=CC(=C3)C(=O)O)C(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C21H24N4O9S/c26-20(27)14-10-15(21(28)29)12-16(11-14)23-35(32,33)17-2-3-18(19(13-17)25(30)31)22-4-1-5-24-6-8-34-9-7-24/h2-3,10-13,22-23H,1,4-9H2,(H,26,27)(H,28,29)
InChIKey
NKLFADDSQYYDKV-UHFFFAOYSA-N
Compound name
5-[[4-(3-morpholin-4-ylpropylamino)-3-nitrophenyl]sulfonylamino]benzene-1,3-dicarboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

1
References

0
Patents

508.1264 Da
Monoisotopic Mass

-0.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 509.13368 207.0
[M+Na]+ 531.11562 205.4
[M-H]- 507.11912 211.7
[M+NH4]+ 526.16022 206.3
[M+K]+ 547.08956 199.2
[M+H-H2O]+ 491.12366 200.9
[M+HCOO]- 553.12460 216.9
[M+CH3COO]- 567.14025 232.7
[M+Na-2H]- 529.10107 212.2
[M]+ 508.12585 204.3
[M]- 508.12695 204.3
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.