CID 109834

68227-59-8

Structural Information

Molecular Formula
C30H31N5O5S
SMILES
CCN(CC1=CC=C(C=C1)S(=O)(=O)O)C2=CC=C(C=C2)N=NC3=C(C=C(C(=C3)C)N=NC4=CC=CC=C4OC)OC
InChI
InChI=1S/C30H31N5O5S/c1-5-35(20-22-10-16-25(17-11-22)41(36,37)38)24-14-12-23(13-15-24)31-34-28-18-21(2)27(19-30(28)40-4)33-32-26-8-6-7-9-29(26)39-3/h6-19H,5,20H2,1-4H3,(H,36,37,38)
InChIKey
IFPBASDMJYWKPC-UHFFFAOYSA-N
Compound name
4-[[N-ethyl-4-[[2-methoxy-4-[(2-methoxyphenyl)diazenyl]-5-methylphenyl]diazenyl]anilino]methyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

573.2046 Da
Monoisotopic Mass

6.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 574.21188 240.3
[M+Na]+ 596.19382 244.4
[M-H]- 572.19732 257.0
[M+NH4]+ 591.23842 244.4
[M+K]+ 612.16776 241.7
[M+H-H2O]+ 556.20186 225.7
[M+HCOO]- 618.20280 265.4
[M+CH3COO]- 632.21845 273.7
[M+Na-2H]- 594.17927 244.3
[M]+ 573.20405 249.6
[M]- 573.20515 249.6
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.