CID 415003

Nsc 65852

Structural Information

Molecular Formula
C36H26N6O12S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=CC(=CC3=C2C(=CC(=C3N=NC4=CC=C(C=C4)C(=O)NC5=CC=C(C=C5)N=NC6=CC=C(C=C6)S(=O)(=O)O)S(=O)(=O)O)O)S(=O)(=O)O
InChI
InChI=1S/C36H26N6O12S3/c43-31-20-32(57(52,53)54)34(29-18-28(56(49,50)51)19-30(33(29)31)38-36(45)21-4-2-1-3-5-21)42-41-24-8-6-22(7-9-24)35(44)37-23-10-12-25(13-11-23)39-40-26-14-16-27(17-15-26)55(46,47)48/h1-20,43H,(H,37,44)(H,38,45)(H,46,47,48)(H,49,50,51)(H,52,53,54)
InChIKey
BBUKLPKQVDOEOY-UHFFFAOYSA-N
Compound name
5-benzamido-4-hydroxy-1-[[4-[[4-[(4-sulfophenyl)diazenyl]phenyl]carbamoyl]phenyl]diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

830.0771 Da
Monoisotopic Mass

4.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 831.08438 274.8
[M+Na]+ 853.06632 287.7
[M-H]- 829.06982 280.1
[M+NH4]+ 848.11092 281.9
[M+K]+ 869.04026 275.2
[M+H-H2O]+ 813.07436 258.0
[M+HCOO]- 875.07530 282.5
[M+CH3COO]- 889.09095 285.0
[M+Na-2H]- 851.05177 301.1
[M]+ 830.07655 320.2
[M]- 830.07765 320.2
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.