CID 455624

Chembl60028

Structural Information

Molecular Formula
C28H20N2O14S4
SMILES
C1=CC2=C(C=CC(=C2C(=C1)S(=O)(=O)O)NC(=O)C3=CC=C(C=C3)C(=O)NC4=C5C(=C(C=C4)S(=O)(=O)O)C=CC=C5S(=O)(=O)O)S(=O)(=O)O
InChI
InChI=1S/C28H20N2O14S4/c31-27(29-19-11-13-21(45(33,34)35)17-3-1-5-23(25(17)19)47(39,40)41)15-7-9-16(10-8-15)28(32)30-20-12-14-22(46(36,37)38)18-4-2-6-24(26(18)20)48(42,43)44/h1-14H,(H,29,31)(H,30,32)(H,33,34,35)(H,36,37,38)(H,39,40,41)(H,42,43,44)
InChIKey
TVBUPHBWVZPCFP-UHFFFAOYSA-N
Compound name
4-[[4-[(4,8-disulfonaphthalen-1-yl)carbamoyl]benzoyl]amino]naphthalene-1,5-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

735.97974 Da
Monoisotopic Mass

1.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 736.98702 235.3
[M+Na]+ 758.96896 249.3
[M-H]- 734.97246 240.2
[M+NH4]+ 754.01356 242.4
[M+K]+ 774.94290 234.7
[M+H-H2O]+ 718.97700 222.8
[M+HCOO]- 780.97794 244.0
[M+CH3COO]- 794.99359 267.2
[M+Na-2H]- 756.95441 254.8
[M]+ 735.97919 273.1
[M]- 735.98029 273.1
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.