CID 136093286

Dtxsid60890287

Structural Information

Molecular Formula
C27H19N3O11S3
SMILES
C1=CC=C(C=C1)C(=O)NC2=C3C(=CC(=C2)S(=O)(=O)O)C=C(C(=C3O)N=NC4=C(C5=CC=CC=C5C=C4)S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C27H19N3O11S3/c31-25-23-17(12-18(42(33,34)35)14-21(23)28-27(32)16-7-2-1-3-8-16)13-22(43(36,37)38)24(25)30-29-20-11-10-15-6-4-5-9-19(15)26(20)44(39,40)41/h1-14,31H,(H,28,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)
InChIKey
ZLGJHBDCPVXVQJ-UHFFFAOYSA-N
Compound name
5-benzamido-4-hydroxy-3-[(1-sulfonaphthalen-2-yl)diazenyl]naphthalene-2,7-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
2
Annotation Hits

0
References

1
Patents

657.0182 Da
Monoisotopic Mass

3.5
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 658.02548 232.1
[M+Na]+ 680.00742 240.6
[M+NH4]+ 675.05202 233.2
[M+K]+ 695.98136 236.1
[M-H]- 656.01092 234.0
[M+Na-2H]- 677.99287 254.6
[M]+ 657.01765 234.8
[M]- 657.01875 234.8
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