CID 3827977

3-{(e)-[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4,5-dihydro-1h-pyrazol-4-yl]diazenyl}benzoic acid

Structural Information

Molecular Formula
C39H50N4O7S
SMILES
CCCCCCCCCCCCCCCCCC1=NN(C(=O)C1N=NC2=CC=CC(=C2)C(=O)O)C3=CC(=C(C=C3)OC4=CC=CC=C4)S(=O)(=O)O
InChI
InChI=1S/C39H50N4O7S/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-19-25-34-37(41-40-31-22-20-21-30(28-31)39(45)46)38(44)43(42-34)32-26-27-35(36(29-32)51(47,48)49)50-33-23-17-16-18-24-33/h16-18,20-24,26-29,37H,2-15,19,25H2,1H3,(H,45,46)(H,47,48,49)
InChIKey
ZSOAMKADYZSGJU-UHFFFAOYSA-N
Compound name
3-[[3-heptadecyl-5-oxo-1-(4-phenoxy-3-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

1
Patents

718.34 Da
Monoisotopic Mass

11.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.34728 275.7
[M+Na]+ 741.32922 283.5
[M+NH4]+ 736.37382 275.7
[M+K]+ 757.30316 276.3
[M-H]- 717.33272 279.4
[M+Na-2H]- 739.31467 280.1
[M]+ 718.33945 277.8
[M]- 718.34055 277.8
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