CID 92488

Einecs 260-325-0

Structural Information

Molecular Formula
C29H22N6O6S
SMILES
C1=CC(=CC=C1C(=O)NC2=CC=C(C=C2)N=NC3=CC=C(C=C3)O)N=NC4=C(C=CC5=CC(=CC(=C54)O)S(=O)(=O)O)N
InChI
InChI=1S/C29H22N6O6S/c30-25-14-3-18-15-24(42(39,40)41)16-26(37)27(18)28(25)35-34-20-4-1-17(2-5-20)29(38)31-19-6-8-21(9-7-19)32-33-22-10-12-23(36)13-11-22/h1-16,36-37H,30H2,(H,31,38)(H,39,40,41)
InChIKey
OOVIVLRCIYZYTO-UHFFFAOYSA-N
Compound name
6-amino-4-hydroxy-5-[[4-[[4-[(4-hydroxyphenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

582.13214 Da
Monoisotopic Mass

4.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 583.13942 229.7
[M+Na]+ 605.12136 233.8
[M-H]- 581.12486 243.1
[M+NH4]+ 600.16596 231.7
[M+K]+ 621.09530 230.4
[M+H-H2O]+ 565.12940 216.9
[M+HCOO]- 627.13034 251.0
[M+CH3COO]- 641.14599 270.9
[M+Na-2H]- 603.10681 237.7
[M]+ 582.13159 232.3
[M]- 582.13269 232.3
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.