CID 5468106

Nsc664230

Structural Information

Molecular Formula
C28H22N2O12S2
SMILES
C1=CC(=C(C=C1NC(=O)C2=C(C=C(C=C2)O)O)S(=O)(=O)O)/C=C/C3=C(C=C(C=C3)NC(=O)C4=C(C=C(C=C4)O)O)S(=O)(=O)O
InChI
InChI=1S/C28H22N2O12S2/c31-19-7-9-21(23(33)13-19)27(35)29-17-5-3-15(25(11-17)43(37,38)39)1-2-16-4-6-18(12-26(16)44(40,41)42)30-28(36)22-10-8-20(32)14-24(22)34/h1-14,31-34H,(H,29,35)(H,30,36)(H,37,38,39)(H,40,41,42)/b2-1+
InChIKey
KPERZXUGEUNJDG-OWOJBTEDSA-N
Compound name
5-[(2,4-dihydroxybenzoyl)amino]-2-[(E)-2-[4-[(2,4-dihydroxybenzoyl)amino]-2-sulfophenyl]ethenyl]benzenesulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

642.0614 Da
Monoisotopic Mass

3.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 643.06868 233.6
[M+Na]+ 665.05062 244.9
[M-H]- 641.05412 236.2
[M+NH4]+ 660.09522 239.0
[M+K]+ 681.02456 232.4
[M+H-H2O]+ 625.05866 217.3
[M+HCOO]- 687.05960 240.7
[M+CH3COO]- 701.07525 256.8
[M+Na-2H]- 663.03607 256.3
[M]+ 642.06085 264.6
[M]- 642.06195 264.6
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.