CID 160837

Direct yellow 34 free acid

Structural Information

Molecular Formula
C37H32N6O15S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=CC=C3S(=O)(=O)O)C(=C2)S(=O)(=O)O)OC)NC(=O)NC4=C(C=C(C(=C4)C)N=NC5=CC6=C(C=CC=C6S(=O)(=O)O)C(=C5)S(=O)(=O)O)OC
InChI
InChI=1S/C37H32N6O15S4/c1-19-11-29(31(57-3)17-27(19)42-40-21-13-25-23(35(15-21)61(51,52)53)7-5-9-33(25)59(45,46)47)38-37(44)39-30-12-20(2)28(18-32(30)58-4)43-41-22-14-26-24(36(16-22)62(54,55)56)8-6-10-34(26)60(48,49)50/h5-18H,1-4H3,(H2,38,39,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)(H,54,55,56)
InChIKey
PYZZWCXOEADQTK-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(4,8-disulfonaphthalen-2-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-5-methoxy-2-methylphenyl]diazenyl]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

225
Patents

928.0809 Da
Monoisotopic Mass

4.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 929.08818 284.6
[M+Na]+ 951.07012 299.2
[M-H]- 927.07362 290.9
[M+NH4]+ 946.11472 292.4
[M+K]+ 967.04406 284.6
[M+H-H2O]+ 911.07816 272.2
[M+HCOO]- 973.07910 292.8
[M+CH3COO]- 987.09475 295.0
[M+Na-2H]- 949.05557 310.3
[M]+ 928.08035 328.8
[M]- 928.08145 328.8
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