CID 77183

25188-23-2

Structural Information

Molecular Formula
C33H24N6O9S2
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=CC=CC=C6)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C33H24N6O9S2/c40-31-25-13-11-23(15-19(25)17-27(49(43,44)45)29(31)38-36-21-7-3-1-4-8-21)34-33(42)35-24-12-14-26-20(16-24)18-28(50(46,47)48)30(32(26)41)39-37-22-9-5-2-6-10-22/h1-18,40-41H,(H2,34,35,42)(H,43,44,45)(H,46,47,48)
InChIKey
XKNUVBQTZXGYHL-UHFFFAOYSA-N
Compound name
4-hydroxy-7-[(5-hydroxy-6-phenyldiazenyl-7-sulfonaphthalen-2-yl)carbamoylamino]-3-phenyldiazenylnaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

2
References

3535
Patents

712.1046 Da
Monoisotopic Mass

5.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 713.11188 248.8
[M+Na]+ 735.09382 255.2
[M+NH4]+ 730.13842 253.3
[M+K]+ 751.06776 252.1
[M-H]- 711.09732 247.8
[M+Na-2H]- 733.07927 271.5
[M]+ 712.10405 251.7
[M]- 712.10515 251.7
m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Ų) per adduct calculated using CCSbase.

Literature stripe

literature stripe

Patent stripe

patents stripe