CID 106609

Dtxsid701341345

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 275.4
[M+Na]+ 847.04052 288.1
[M-H]- 823.04402 279.8
[M+NH4]+ 842.08512 282.2
[M+K]+ 863.01446 277.0
[M+H-H2O]+ 807.04856 260.9
[M+HCOO]- 869.04950 282.8
[M+CH3COO]- 883.06515 285.3
[M+Na-2H]- 845.02597 301.0
[M]+ 824.05075 316.9
[M]- 824.05185 316.9
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.