CID 135755583

Einecs 227-531-2

Structural Information

Molecular Formula
C30H23N5O8S2
SMILES
CC1=C(C=CC(=C1)N=NC2=CC=C(C=C2)S(=O)(=O)O)N=NC3=C(C=C4C=C(C=CC4=C3O)NC(=O)C5=CC=CC=C5)S(=O)(=O)O
InChI
InChI=1S/C30H23N5O8S2/c1-18-15-23(33-32-21-7-11-24(12-8-21)44(38,39)40)10-14-26(18)34-35-28-27(45(41,42)43)17-20-16-22(9-13-25(20)29(28)36)31-30(37)19-5-3-2-4-6-19/h2-17,36H,1H3,(H,31,37)(H,38,39,40)(H,41,42,43)
InChIKey
CYRUFWWQOKKDPW-UHFFFAOYSA-N
Compound name
7-benzamido-4-hydroxy-3-[[2-methyl-4-[(4-sulfophenyl)diazenyl]phenyl]diazenyl]naphthalene-2-sulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

645.0988 Da
Monoisotopic Mass

5.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 646.106076 243.2
[M+Na]+ 668.088018 246.3
[M-H]- 644.091524 255.2
[M+NH4]+ 663.132623 242.6
[M+K]+ 684.061958 242.6
[M+H-H2O]+ 628.096060 230.9
[M+HCOO]- 690.097001 257.4
[M+CH3COO]- 704.112651 275.3
[M+Na-2H]- 666.073466 254.0
[M]+ 645.09825142 248.5
[M]- 645.09934858 248.5
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.