CID 5911224

Nsc667632

Structural Information

Molecular Formula
C22H20N2O10S2
SMILES
C1=CC(=C(C=C1N)S(=O)(=O)O)/C=C/C2=C(C=C(C=C2)NCC3=C(C=C(C=C3O)O)C(=O)O)S(=O)(=O)O
InChI
InChI=1S/C22H20N2O10S2/c23-14-5-3-12(20(7-14)35(29,30)31)1-2-13-4-6-15(8-21(13)36(32,33)34)24-11-18-17(22(27)28)9-16(25)10-19(18)26/h1-10,24-26H,11,23H2,(H,27,28)(H,29,30,31)(H,32,33,34)/b2-1+
InChIKey
ZOVIIZYTCZNLSL-OWOJBTEDSA-N
Compound name
2-[[4-[(E)-2-(4-amino-2-sulfophenyl)ethenyl]-3-sulfoanilino]methyl]-3,5-dihydroxybenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

536.0559 Da
Monoisotopic Mass

1.3
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 537.06318 215.2
[M+Na]+ 559.04512 218.0
[M-H]- 535.04862 216.5
[M+NH4]+ 554.08972 215.4
[M+K]+ 575.01906 212.1
[M+H-H2O]+ 519.05316 206.4
[M+HCOO]- 581.05410 219.5
[M+CH3COO]- 595.06975 238.6
[M+Na-2H]- 557.03057 217.5
[M]+ 536.05535 216.3
[M]- 536.05645 216.3
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.