CID 3022997

93941-60-7

Structural Information

Molecular Formula
C33H29N3O9S2
SMILES
CC(C)(C)C1=CC=C(C=C1)OC2=CC=CC(=C2)N=NC3=C(C4=C(C=C(C=C4C=C3S(=O)(=O)O)S(=O)(=O)O)NC(=O)C5=CC=CC=C5)O
InChI
InChI=1S/C33H29N3O9S2/c1-33(2,3)22-12-14-24(15-13-22)45-25-11-7-10-23(18-25)35-36-30-28(47(42,43)44)17-21-16-26(46(39,40)41)19-27(29(21)31(30)37)34-32(38)20-8-5-4-6-9-20/h4-19,37H,1-3H3,(H,34,38)(H,39,40,41)(H,42,43,44)
InChIKey
RWDAFZOLLQQDPI-UHFFFAOYSA-N
Compound name
5-benzamido-3-[[3-(4-tert-butylphenoxy)phenyl]diazenyl]-4-hydroxynaphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

0
Patents

675.1345 Da
Monoisotopic Mass

6.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 676.14178 250.6
[M+Na]+ 698.12372 252.4
[M-H]- 674.12722 260.1
[M+NH4]+ 693.16832 248.2
[M+K]+ 714.09766 249.7
[M+H-H2O]+ 658.13176 239.2
[M+HCOO]- 720.13270 258.0
[M+CH3COO]- 734.14835 272.5
[M+Na-2H]- 696.10917 260.1
[M]+ 675.13395 256.4
[M]- 675.13505 256.4
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.