CID 82363

25712-08-7

Structural Information

Molecular Formula
C27H24N6O9S2
SMILES
COC1=C(C=CC(=C1)N=NC2=CC(=CC=C2)S(=O)(=O)O)NC(=O)NC3=C(C=C(C=C3)N=NC4=CC(=CC=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C27H24N6O9S2/c1-41-25-15-19(32-30-17-5-3-7-21(13-17)43(35,36)37)9-11-23(25)28-27(34)29-24-12-10-20(16-26(24)42-2)33-31-18-6-4-8-22(14-18)44(38,39)40/h3-16H,1-2H3,(H2,28,29,34)(H,35,36,37)(H,38,39,40)
InChIKey
LARRMQDVFRFBIE-UHFFFAOYSA-N
Compound name
3-[[3-methoxy-4-[[2-methoxy-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

141
Patents

640.1046 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 641.11188 237.1
[M+Na]+ 663.09382 244.3
[M+NH4]+ 658.13842 238.0
[M+K]+ 679.06776 238.2
[M-H]- 639.09732 243.3
[M+Na-2H]- 661.07927 247.1
[M]+ 640.10405 240.2
[M]- 640.10515 240.2
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

patents stripe