CID 106448

68039-53-2

Structural Information

Molecular Formula
C30H21N5O9S3
SMILES
C1=CC=C2C(=C1)C(=CC=C2S(=O)(=O)O)N=NC3=C4C=C(C=CC4=C(C=C3)N=NC5=C6C=C(C=CC6=C(C=C5)N)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C30H21N5O9S3/c31-25-9-10-28(23-15-17(45(36,37)38)5-7-19(23)25)34-32-26-11-12-29(24-16-18(46(39,40)41)6-8-21(24)26)35-33-27-13-14-30(47(42,43)44)22-4-2-1-3-20(22)27/h1-16H,31H2,(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
QULJYMKCVFQVTI-UHFFFAOYSA-N
Compound name
5-amino-8-[[6-sulfo-4-[(4-sulfonaphthalen-1-yl)diazenyl]naphthalen-1-yl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

691.0502 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 692.05748 241.8
[M+Na]+ 714.03942 248.5
[M+NH4]+ 709.08402 245.8
[M+K]+ 730.01336 246.1
[M-H]- 690.04292 240.3
[M+Na-2H]- 712.02487 264.4
[M]+ 691.04965 244.1
[M]- 691.05075 244.1
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.