CID 6309542

Nsc657942

Structural Information

Molecular Formula
C28H22N2O10S2
SMILES
C1=CC=C(C(=C1)C(=O)NC2=CC(=C(C=C2)/C=C/C3=C(C=C(C=C3)NC(=O)C4=CC=CC=C4O)S(=O)(=O)O)S(=O)(=O)O)O
InChI
InChI=1S/C28H22N2O10S2/c31-23-7-3-1-5-21(23)27(33)29-19-13-11-17(25(15-19)41(35,36)37)9-10-18-12-14-20(16-26(18)42(38,39)40)30-28(34)22-6-2-4-8-24(22)32/h1-16,31-32H,(H,29,33)(H,30,34)(H,35,36,37)(H,38,39,40)/b10-9+
InChIKey
BTESYUMFNHUYFM-MDZDMXLPSA-N
Compound name
5-[(2-hydroxybenzoyl)amino]-2-[(E)-2-[4-[(2-hydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

610.0716 Da
Monoisotopic Mass

3.7
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 611.07888 233.1
[M+Na]+ 633.06082 234.4
[M-H]- 609.06432 238.6
[M+NH4]+ 628.10542 230.5
[M+K]+ 649.03476 229.3
[M+H-H2O]+ 593.06886 223.0
[M+HCOO]- 655.06980 238.3
[M+CH3COO]- 669.08545 251.6
[M+Na-2H]- 631.04627 237.2
[M]+ 610.07105 234.5
[M]- 610.07215 234.5
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.