CID 136125559

Einecs 271-948-2

Structural Information

Molecular Formula
C31H21N5O15S3
SMILES
C1=CC=C(C(=C1)C(=O)O)N=NC2=C(C=C3C=CC(=CC3=C2O)N=NC4=C(C(=C(C=C4)/C=C/C5=C(C=C(C=C5)[N+](=O)[O-])S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C31H21N5O15S3/c37-28-22-14-19(10-7-18(22)13-26(53(46,47)48)27(28)35-33-23-4-2-1-3-21(23)31(39)40)32-34-24-12-9-17(30(29(24)38)54(49,50)51)6-5-16-8-11-20(36(41)42)15-25(16)52(43,44)45/h1-15,37-38H,(H,39,40)(H,43,44,45)(H,46,47,48)(H,49,50,51)/b6-5+,34-32?,35-33?
InChIKey
LYNNIFTUPBBWID-RBGSHMQBSA-N
Compound name
2-[[1-hydroxy-7-[[2-hydroxy-4-[(E)-2-(4-nitro-2-sulfophenyl)ethenyl]-3-sulfophenyl]diazenyl]-3-sulfonaphthalen-2-yl]diazenyl]benzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

799.01965 Da
Monoisotopic Mass

4.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 800.02693 248.2
[M+Na]+ 822.00887 260.5
[M-H]- 798.01237 254.7
[M+NH4]+ 817.05347 256.2
[M+K]+ 837.98281 248.6
[M+H-H2O]+ 782.01691 235.8
[M+HCOO]- 844.01785 257.4
[M+CH3COO]- 858.03350 283.0
[M+Na-2H]- 819.99432 282.2
[M]+ 799.01910 297.9
[M]- 799.02020 297.9
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.