CID 3110545

Oprea1_099748

Structural Information

Molecular Formula
C23H26N2O9S2
SMILES
CC(C)C(C(=O)O)NS(=O)(=O)C1=CC2=C(C=C1)C3=C(C2=O)C=C(C=C3)S(=O)(=O)NC(C(C)C)C(=O)O
InChI
InChI=1S/C23H26N2O9S2/c1-11(2)19(22(27)28)24-35(31,32)13-5-7-15-16-8-6-14(10-18(16)21(26)17(15)9-13)36(33,34)25-20(12(3)4)23(29)30/h5-12,19-20,24-25H,1-4H3,(H,27,28)(H,29,30)
InChIKey
QZQJOYWSRYBHSW-UHFFFAOYSA-N
Compound name
2-[[7-[(1-carboxy-2-methylpropyl)sulfamoyl]-9-oxofluoren-2-yl]sulfonylamino]-3-methylbutanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

538.108 Da
Monoisotopic Mass

2.9
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 539.11528 212.2
[M+Na]+ 561.09722 213.8
[M+NH4]+ 556.14182 212.5
[M+K]+ 577.07116 214.4
[M-H]- 537.10072 207.4
[M+Na-2H]- 559.08267 210.6
[M]+ 538.10745 211.1
[M]- 538.10855 211.1
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.