CID 2859602

303059-44-1

Structural Information

Molecular Formula
C25H30N2O9S2
SMILES
C1=CC2=C(C=C1S(=O)(=O)NCCCCCC(=O)O)C(=O)C3=C2C=CC(=C3)S(=O)(=O)NCCCCCC(=O)O
InChI
InChI=1S/C25H30N2O9S2/c28-23(29)7-3-1-5-13-26-37(33,34)17-9-11-19-20-12-10-18(16-22(20)25(32)21(19)15-17)38(35,36)27-14-6-2-4-8-24(30)31/h9-12,15-16,26-27H,1-8,13-14H2,(H,28,29)(H,30,31)
InChIKey
KOMJGVIANLPDHB-UHFFFAOYSA-N
Compound name
6-[[7-(5-carboxypentylsulfamoyl)-9-oxofluoren-2-yl]sulfonylamino]hexanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

566.1393 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 567.14658 226.8
[M+Na]+ 589.12852 227.9
[M-H]- 565.13202 226.4
[M+NH4]+ 584.17312 231.9
[M+K]+ 605.10246 223.3
[M+H-H2O]+ 549.13656 220.8
[M+HCOO]- 611.13750 231.9
[M+CH3COO]- 625.15315 248.8
[M+Na-2H]- 587.11397 231.0
[M]+ 566.13875 235.6
[M]- 566.13985 235.6
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.