CID 4560285

4-[({7-[(3-carboxypropoxy)sulfonyl]-9h-fluoren-2-yl}sulfonyl)oxy]butanoic acid

Structural Information

Molecular Formula
C21H22O10S2
SMILES
C1C2=C(C=CC(=C2)S(=O)(=O)OCCCC(=O)O)C3=C1C=C(C=C3)S(=O)(=O)OCCCC(=O)O
InChI
InChI=1S/C21H22O10S2/c22-20(23)3-1-9-30-32(26,27)16-5-7-18-14(12-16)11-15-13-17(6-8-19(15)18)33(28,29)31-10-2-4-21(24)25/h5-8,12-13H,1-4,9-11H2,(H,22,23)(H,24,25)
InChIKey
HJLLWGYKHYPVPI-UHFFFAOYSA-N
Compound name
4-[[7-(3-carboxypropoxysulfonyl)-9H-fluoren-2-yl]sulfonyloxy]butanoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

498.06543 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 499.07271 211.3
[M+Na]+ 521.05465 215.2
[M-H]- 497.05815 212.1
[M+NH4]+ 516.09925 219.9
[M+K]+ 537.02859 212.3
[M+H-H2O]+ 481.06269 206.4
[M+HCOO]- 543.06363 216.3
[M+CH3COO]- 557.07928 228.3
[M+Na-2H]- 519.04010 215.5
[M]+ 498.06488 222.3
[M]- 498.06598 222.3
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.