CID 136252438

120611-32-7

Structural Information

Molecular Formula
C28H22N4O11S4
SMILES
CC1=C(C2=C(C=C1)N=C(S2)C3=CC(=C(C=C3)N=N/C(=C(\C)/O)/C(=O)NC4=CC=C(C5=CC=CC=C54)S(=O)(=O)O)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N4O11S4/c1-14-7-9-21-25(26(14)47(41,42)43)44-28(30-21)16-8-10-20(23(13-16)46(38,39)40)31-32-24(15(2)33)27(34)29-19-11-12-22(45(35,36)37)18-6-4-3-5-17(18)19/h3-13,33H,1-2H3,(H,29,34)(H,35,36,37)(H,38,39,40)(H,41,42,43)/b24-15+,32-31?
InChIKey
GYMUZVQFGZUJMH-BXOFYGKTSA-N
Compound name
2-[4-[[(E)-3-hydroxy-1-oxo-1-[(4-sulfonaphthalen-1-yl)amino]but-2-en-2-yl]diazenyl]-3-sulfophenyl]-6-methyl-1,3-benzothiazole-7-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

718.0168 Da
Monoisotopic Mass

3.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 719.02408 239.4
[M+Na]+ 741.00602 247.4
[M+NH4]+ 736.05062 243.8
[M+K]+ 756.97996 244.5
[M-H]- 717.00952 238.1
[M+Na-2H]- 738.99147 261.8
[M]+ 718.01625 242.1
[M]- 718.01735 242.1
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

No patent data available for this compound.