CID 44150584

71850-83-4

Structural Information

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

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
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 241.8
[M+Na]+ 663.09382 243.4
[M-H]- 639.09732 254.4
[M+NH4]+ 658.13842 240.7
[M+K]+ 679.06776 240.9
[M+H-H2O]+ 623.10186 228.4
[M+HCOO]- 685.10280 259.7
[M+CH3COO]- 699.11845 276.2
[M+Na-2H]- 661.07927 252.2
[M]+ 640.10405 248.5
[M]- 640.10515 248.5
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.