CID 166113

70210-05-8

Structural Information

Molecular Formula
C37H31N3O11S3
SMILES
CC1=CC=C(C=C1)S(=O)(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C=C(C=C4)OC5=CC=CC=C5C)OC6=CC=CC=C6C)S(=O)(=O)O
InChI
InChI=1S/C37H31N3O11S3/c1-22-12-15-27(16-13-22)52(42,43)40-30-21-28(53(44,45)46)18-25-19-34(54(47,48)49)36(37(41)35(25)30)39-38-29-17-14-26(50-31-10-6-4-8-23(31)2)20-33(29)51-32-11-7-5-9-24(32)3/h4-21,40-41H,1-3H3,(H,44,45,46)(H,47,48,49)
InChIKey
NVMGCGBELVIYMJ-UHFFFAOYSA-N
Compound name
3-[[2,4-bis(2-methylphenoxy)phenyl]diazenyl]-4-hydroxy-5-[(4-methylphenyl)sulfonylamino]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

4
Patents

789.11206 Da
Monoisotopic Mass

7.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 790.11934 261.2
[M+Na]+ 812.10128 267.4
[M+NH4]+ 807.14588 264.7
[M+K]+ 828.07522 265.8
[M-H]- 788.10478 259.4
[M+Na-2H]- 810.08673 284.8
[M]+ 789.11151 263.1
[M]- 789.11261 263.1
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

patents stripe