CID 170841431

Dtxsid001360974

Structural Information

Molecular Formula
C31H27N5O13S2
SMILES
C1CCN(CC1)C(=O)C(=CC=C2C(=NN(C2=O)C3=CC=C(C=C3)S(=O)(=O)O)C(=O)O)C=CC4=C(N(N=C4C(=O)O)C5=CC=C(C=C5)S(=O)(=O)O)O
InChI
InChI=1S/C31H27N5O13S2/c37-27(34-16-2-1-3-17-34)18(4-14-23-25(30(40)41)32-35(28(23)38)19-6-10-21(11-7-19)50(44,45)46)5-15-24-26(31(42)43)33-36(29(24)39)20-8-12-22(13-9-20)51(47,48)49/h4-15,38H,1-3,16-17H2,(H,40,41)(H,42,43)(H,44,45,46)(H,47,48,49)
InChIKey
AOZXZOJBWKNKNF-UHFFFAOYSA-N
Compound name
4-[5-[3-carboxy-5-oxo-1-(4-sulfophenyl)pyrazol-4-ylidene]-3-(piperidine-1-carbonyl)penta-1,3-dienyl]-5-hydroxy-1-(4-sulfophenyl)pyrazole-3-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

741.1047 Da
Monoisotopic Mass

1.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 742.11198 223.2
[M+Na]+ 764.09392 231.6
[M-H]- 740.09742 220.9
[M+NH4]+ 759.13852 225.6
[M+K]+ 780.06786 219.3
[M+H-H2O]+ 724.10196 204.0
[M+HCOO]- 786.10290 227.5
[M+CH3COO]- 800.11855 231.5
[M+Na-2H]- 762.07937 224.9
[M]+ 741.10415 244.9
[M]- 741.10525 244.9
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.