CID 166206

71873-47-7

Structural Information

Molecular Formula
C37H30N6O16S3
SMILES
CC1=CC(=C(C=C1N=NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C=C3O)S(=O)(=O)O)OC)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)C(=O)O)OC)S(=O)(=O)O
InChI
InChI=1S/C37H30N6O16S3/c1-17-8-26(31(59-3)16-25(17)40-42-28-14-22(60(49,50)51)10-20-11-23(61(52,53)54)15-29(44)33(20)28)39-37(48)38-21-5-6-24-19(9-21)13-32(62(55,56)57)34(35(24)45)43-41-27-12-18(36(46)47)4-7-30(27)58-2/h4-16,44-45H,1-3H3,(H,46,47)(H2,38,39,48)(H,49,50,51)(H,52,53,54)(H,55,56,57)
InChIKey
MWYLDWDALWYHNN-UHFFFAOYSA-N
Compound name
3-[[1-hydroxy-6-[[4-[(8-hydroxy-3,6-disulfonaphthalen-1-yl)diazenyl]-2-methoxy-5-methylphenyl]carbamoylamino]-3-sulfonaphthalen-2-yl]diazenyl]-4-methoxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

910.088 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 911.09528 268.2
[M+Na]+ 933.07722 275.8
[M+NH4]+ 928.12182 273.9
[M+K]+ 949.05116 273.4
[M-H]- 909.08072 268.9
[M+Na-2H]- 931.06267 296.4
[M]+ 910.08745 272.5
[M]- 910.08855 272.5
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.