CID 44144711

71850-84-5

Structural Information

Molecular Formula
C28H26N6O9S2
SMILES
CC1=CC(=C(C=C1N=NC2=CC=C(C=C2)S(=O)(=O)O)OC)NC(=O)NC3=C(C=C(C=C3)N=NC4=CC=C(C=C4)S(=O)(=O)O)OC
InChI
InChI=1S/C28H26N6O9S2/c1-17-14-25(27(43-3)16-24(17)34-32-19-6-11-22(12-7-19)45(39,40)41)30-28(35)29-23-13-8-20(15-26(23)42-2)33-31-18-4-9-21(10-5-18)44(36,37)38/h4-16H,1-3H3,(H2,29,30,35)(H,36,37,38)(H,39,40,41)
InChIKey
HWZWDORIQQDWMG-UHFFFAOYSA-N
Compound name
4-[[3-methoxy-4-[[2-methoxy-5-methyl-4-[(4-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 246.9
[M+Na]+ 677.10946 248.7
[M-H]- 653.11296 259.6
[M+NH4]+ 672.15406 245.5
[M+K]+ 693.08340 246.3
[M+H-H2O]+ 637.11750 233.4
[M+HCOO]- 699.11844 264.3
[M+CH3COO]- 713.13409 280.3
[M+Na-2H]- 675.09491 256.2
[M]+ 654.11969 254.3
[M]- 654.12079 254.3
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.