CID 101575862

Dtxsid101361513

Structural Information

Molecular Formula
C26H17NO15S4
SMILES
C1=CC(=CC(=C1)S(=O)(=O)CCOS(=O)(=O)O)N2C(=O)C3=C4C(=CC(=C5C4=C(C=C3)C6=C(O5)C=CC(=C6)S(=O)(=O)O)S(=O)(=O)O)C2=O
InChI
InChI=1S/C26H17NO15S4/c28-25-17-6-5-16-18-11-15(44(32,33)34)4-7-20(18)42-24-21(45(35,36)37)12-19(22(17)23(16)24)26(29)27(25)13-2-1-3-14(10-13)43(30,31)9-8-41-46(38,39)40/h1-7,10-12H,8-9H2,(H,32,33,34)(H,35,36,37)(H,38,39,40)
InChIKey
SOOZGIAOXIDUNO-UHFFFAOYSA-N
Compound name
13,15-dioxo-14-[3-(2-sulfooxyethylsulfonyl)phenyl]-8-oxa-14-azapentacyclo[10.6.2.02,7.09,19.016,20]icosa-1(19),2(7),3,5,9,11,16(20),17-octaene-4,10-disulfonic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

710.9481 Da
Monoisotopic Mass

0.6
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 711.95538 229.3
[M+Na]+ 733.93732 242.8
[M-H]- 709.94082 231.3
[M+NH4]+ 728.98192 235.3
[M+K]+ 749.91126 227.0
[M+H-H2O]+ 693.94536 221.9
[M+HCOO]- 755.94630 237.3
[M+CH3COO]- 769.96195 262.9
[M+Na-2H]- 731.92277 240.6
[M]+ 710.94755 259.9
[M]- 710.94865 259.9
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.