CID 176372

1-naphthalenesulfonic acid, 4-((1-(4-((((4-(4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-1-yl)phenyl)amino)carbonyl)amino)phenyl)-4,5-dihydro-3-methyl-5-oxo-1h-pyrazol-4-yl)azo)-3-hydroxy-7-nitro-, monosodium salt

Structural Information

Molecular Formula
C31H25N9O9S
SMILES
CC1=NN(C(=O)C1)C2=CC=C(C=C2)NC(=O)NC3=CC=C(C=C3)N4C(=O)C(C(=N4)C)N=NC5=C6C=CC(=CC6=C(C=C5O)S(=O)(=O)O)[N+](=O)[O-]
InChI
InChI=1S/C31H25N9O9S/c1-16-13-27(42)38(36-16)20-7-3-18(4-8-20)32-31(44)33-19-5-9-21(10-6-19)39-30(43)28(17(2)37-39)34-35-29-23-12-11-22(40(45)46)14-24(23)26(15-25(29)41)50(47,48)49/h3-12,14-15,28,41H,13H2,1-2H3,(H2,32,33,44)(H,47,48,49)
InChIKey
KDLCBDNPDWVMQR-UHFFFAOYSA-N
Compound name
3-hydroxy-4-[[3-methyl-1-[4-[[4-(3-methyl-5-oxo-4H-pyrazol-1-yl)phenyl]carbamoylamino]phenyl]-5-oxo-4H-pyrazol-4-yl]diazenyl]-7-nitronaphthalene-1-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

699.1496 Da
Monoisotopic Mass

2.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 700.15688 237.7
[M+Na]+ 722.13882 247.7
[M-H]- 698.14232 237.6
[M+NH4]+ 717.18342 243.1
[M+K]+ 738.11276 241.1
[M+H-H2O]+ 682.14686 221.0
[M+HCOO]- 744.14780 244.4
[M+CH3COO]- 758.16345 277.6
[M+Na-2H]- 720.12427 258.0
[M]+ 699.14905 281.4
[M]- 699.15015 281.4
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.