CID 136498068

Ec 403-670-6

Structural Information

Molecular Formula
C24H19N3O11S3
SMILES
CC1=CC(=C(C=C1)N=NC2=C(C3=C(C=C(C=C3C=C2S(=O)(=O)O)S(=O)(=O)O)NC(=O)C4=CC=CC=C4)O)S(=O)(=O)O
InChI
InChI=1S/C24H19N3O11S3/c1-13-7-8-17(19(9-13)40(33,34)35)26-27-22-20(41(36,37)38)11-15-10-16(39(30,31)32)12-18(21(15)23(22)28)25-24(29)14-5-3-2-4-6-14/h2-12,28H,1H3,(H,25,29)(H,30,31,32)(H,33,34,35)(H,36,37,38)
InChIKey
VXXGZGWFVNNDLY-UHFFFAOYSA-N
Compound name
5-benzamido-4-hydroxy-3-[(4-methyl-2-sulfophenyl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

621.0182 Da
Monoisotopic Mass

2.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 622.02548 227.4
[M+Na]+ 644.00742 233.8
[M+NH4]+ 639.05202 227.7
[M+K]+ 659.98136 228.8
[M-H]- 620.01092 227.9
[M+Na-2H]- 641.99287 247.0
[M]+ 621.01765 229.2
[M]- 621.01875 229.2
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

patents stripe