CID 173357

Einecs 278-107-9

Structural Information

Molecular Formula
C37H32N6O15S4
SMILES
CC1=CC(=C(C=C1N=NC2=CC3=C(C=C(C=C3C=C2)S(=O)(=O)O)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/c1-19-10-30(32(57-3)17-28(19)42-40-22-9-8-21-12-24(59(45,46)47)16-36(26(21)13-22)62(54,55)56)38-37(44)39-31-11-20(2)29(18-33(31)58-4)43-41-23-14-27-25(35(15-23)61(51,52)53)6-5-7-34(27)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
VSBRIYUPKIOKCC-UHFFFAOYSA-N
Compound name
3-[[4-[[4-[(6,8-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

0
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 268.2
[M+Na]+ 951.07012 276.0
[M+NH4]+ 946.11472 273.6
[M+K]+ 967.04406 273.3
[M-H]- 927.07362 268.7
[M+Na-2H]- 949.05557 295.8
[M]+ 928.08035 272.2
[M]- 928.08145 272.2
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.