CID 106609

68110-18-9

Structural Information

Molecular Formula
C33H24N6O14S3
SMILES
C1=CC=C(C(=C1)N=NC2=C(C=C3C=C(C=CC3=C2O)NC(=O)NC4=CC5=CC(=C(C(=C5C=C4)O)N=NC6=C(C=CC(=C6)S(=O)(=O)O)O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C33H24N6O14S3/c40-25-4-2-1-3-23(25)36-38-29-27(55(48,49)50)13-16-11-18(5-8-21(16)31(29)42)34-33(44)35-19-6-9-22-17(12-19)14-28(56(51,52)53)30(32(22)43)39-37-24-15-20(54(45,46)47)7-10-26(24)41/h1-15,40-43H,(H2,34,35,44)(H,45,46,47)(H,48,49,50)(H,51,52,53)
InChIKey
VSFWRXGJECHOMI-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[[5-hydroxy-6-[(2-hydroxy-5-sulfophenyl)diazenyl]-7-sulfonaphthalen-2-yl]carbamoylamino]-3-[(2-hydroxyphenyl)diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

824.0513 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 825.05858 254.5
[M+Na]+ 847.04052 262.0
[M+NH4]+ 842.08512 259.9
[M+K]+ 863.01446 259.6
[M-H]- 823.04402 254.6
[M+Na-2H]- 845.02597 281.1
[M]+ 824.05075 258.3
[M]- 824.05185 258.3
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.