CID 455635

Trimeohph(so2n) deriv.

Structural Information

Molecular Formula
C23H22N2O16S4
SMILES
CC1=CC(=C(C(=C1S(=O)(=O)NC2=CC(=C(C(=C2)S(=O)(=O)O)O)C(=O)O)C)S(=O)(=O)NC3=CC(=C(C(=C3)S(=O)(=O)O)O)C(=O)O)C
InChI
InChI=1S/C23H22N2O16S4/c1-9-4-10(2)21(43(34,35)25-13-6-15(23(30)31)19(27)17(8-13)45(39,40)41)11(3)20(9)42(32,33)24-12-5-14(22(28)29)18(26)16(7-12)44(36,37)38/h4-8,24-27H,1-3H3,(H,28,29)(H,30,31)(H,36,37,38)(H,39,40,41)
InChIKey
ZZELLCYGSMUSSZ-UHFFFAOYSA-N
Compound name
5-[[3-[(3-carboxy-4-hydroxy-5-sulfophenyl)sulfamoyl]-2,4,6-trimethylphenyl]sulfonylamino]-2-hydroxy-3-sulfobenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

2
References

0
Patents

709.9852 Da
Monoisotopic Mass

1.0
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 710.99248 221.2
[M+Na]+ 732.97442 234.0
[M-H]- 708.97792 225.9
[M+NH4]+ 728.01902 227.7
[M+K]+ 748.94836 219.6
[M+H-H2O]+ 692.98246 210.7
[M+HCOO]- 754.98340 229.7
[M+CH3COO]- 768.99905 265.2
[M+Na-2H]- 730.95987 244.6
[M]+ 709.98465 252.3
[M]- 709.98575 252.3
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.