CID 135433361

Cotton blue

Structural Information

Molecular Formula
C37H30N3O9S3
SMILES
C1=CC(=CC=C1[C+](C2=CC=C(C=C2)NC3=CC=C(C=C3)S(=O)(=O)O)C4=CC=C(C=C4)NC5=CC=C(C=C5)S(=O)(=O)O)NC6=CC=C(C=C6)S(=O)(=O)O
InChI
InChI=1S/C37H29N3O9S3/c41-50(42,43)34-19-13-31(14-20-34)38-28-7-1-25(2-8-28)37(26-3-9-29(10-4-26)39-32-15-21-35(22-16-32)51(44,45)46)27-5-11-30(12-6-27)40-33-17-23-36(24-18-33)52(47,48)49/h1-24,38-40H,(H2-,41,42,43,44,45,46,47,48,49)/p+1
InChIKey
WHLKHUVQQRZFLV-UHFFFAOYSA-O
Compound name
4-[4-[bis[4-(4-sulfoanilino)phenyl]methyl]anilino]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

58
References

5068
Patents

756.11444 Da
Monoisotopic Mass

6.2
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 757.12172 254.0
[M+Na]+ 779.10366 251.7
[M-H]- 755.10716 262.9
[M+NH4]+ 774.14826 244.7
[M+K]+ 795.07760 240.4
[M+H-H2O]+ 739.11170 244.2
[M+HCOO]- 801.11264 255.1
[M+CH3COO]- 815.12829 269.2
[M+Na-2H]- 777.08911 269.0
[M]+ 756.11389 250.6
[M]- 756.11499 250.6
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.