CID 73437

Direct fast orange prn

Structural Information

Molecular Formula
C31H26N6O7S
SMILES
CC1=C(C=CC(=C1)C2=CC(=C(C=C2)N=NC3=CC(=C(C=C3)O)C(=O)O)C)N=NC4C(=NN(C4=O)C5=CC=C(C=C5)S(=O)(=O)O)C
InChI
InChI=1S/C31H26N6O7S/c1-17-14-20(4-11-26(17)33-32-22-6-13-28(38)25(16-22)31(40)41)21-5-12-27(18(2)15-21)34-35-29-19(3)36-37(30(29)39)23-7-9-24(10-8-23)45(42,43)44/h4-16,29,38H,1-3H3,(H,40,41)(H,42,43,44)
InChIKey
MKPMKGJHFHXYGK-UHFFFAOYSA-N
Compound name
2-hydroxy-5-[[2-methyl-4-[3-methyl-4-[[3-methyl-5-oxo-1-(4-sulfophenyl)-4H-pyrazol-4-yl]diazenyl]phenyl]phenyl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

7
Patents

626.1584 Da
Monoisotopic Mass

5.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 627.16568 248.5
[M+Na]+ 649.14762 254.2
[M-H]- 625.15112 264.1
[M+NH4]+ 644.19222 248.0
[M+K]+ 665.12156 250.2
[M+H-H2O]+ 609.15566 235.9
[M+HCOO]- 671.15660 266.7
[M+CH3COO]- 685.17225 276.0
[M+Na-2H]- 647.13307 248.8
[M]+ 626.15785 254.9
[M]- 626.15895 254.9
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.