CID 166183

Einecs 275-915-3

Structural Information

Molecular Formula
C35H42N4O9S2
SMILES
CCCCCCCCCCOC(=O)NC1=CC(=C(C=C1)C2=CC(=C(C=C2C)N=NC3=C(C=CC4=CC(=CC(=C43)O)S(=O)(=O)O)N)S(=O)(=O)O)C
InChI
InChI=1S/C35H42N4O9S2/c1-4-5-6-7-8-9-10-11-16-48-35(41)37-25-13-14-27(22(2)17-25)28-21-32(50(45,46)47)30(18-23(28)3)38-39-34-29(36)15-12-24-19-26(49(42,43)44)20-31(40)33(24)34/h12-15,17-21,40H,4-11,16,36H2,1-3H3,(H,37,41)(H,42,43,44)(H,45,46,47)
InChIKey
NGIPMQFCZXVINU-UHFFFAOYSA-N
Compound name
6-amino-5-[[4-[4-(decoxycarbonylamino)-2-methylphenyl]-5-methyl-2-sulfophenyl]diazenyl]-4-hydroxynaphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

2
Patents

726.2393 Da
Monoisotopic Mass

7.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 727.24658 265.4
[M+Na]+ 749.22852 265.0
[M-H]- 725.23202 270.5
[M+NH4]+ 744.27312 261.2
[M+K]+ 765.20246 260.9
[M+H-H2O]+ 709.23656 253.6
[M+HCOO]- 771.23750 272.2
[M+CH3COO]- 785.25315 288.9
[M+Na-2H]- 747.21397 287.3
[M]+ 726.23875 273.8
[M]- 726.23985 273.8
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.