CID 111934

68958-99-6

Structural Information

Molecular Formula
C28H26N6O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC(=CC=C2)S(=O)(=O)O)OC)NC(=O)NC3=C(C=C(C=C3)N=NC4=CC(=CC=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C28H26N6O9S2/c1-17-12-25(27(43-3)16-24(17)34-33-19-7-5-9-22(14-19)45(39,40)41)30-28(35)29-23-11-10-20(15-26(23)42-2)32-31-18-6-4-8-21(13-18)44(36,37)38/h4-16H,1-3H3,(H2,29,30,35)(H,36,37,38)(H,39,40,41)
InChIKey
GXVNLESWSGERFK-UHFFFAOYSA-N
Compound name
3-[[3-methoxy-4-[[2-methoxy-5-methyl-4-[(3-sulfophenyl)diazenyl]phenyl]carbamoylamino]phenyl]diazenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

654.12024 Da
Monoisotopic Mass

3.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 655.12752 242.4
[M+Na]+ 677.10946 249.7
[M+NH4]+ 672.15406 243.1
[M+K]+ 693.08340 243.5
[M-H]- 653.11296 248.6
[M+Na-2H]- 675.09491 251.8
[M]+ 654.11969 245.5
[M]- 654.12079 245.5
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.