CID 132398887

2172553-68-1

Structural Information

Molecular Formula
C26H24N2O6S
SMILES
C1CN(CCN1C(=O)OCC2C3=CC=CC=C3C4=CC=CC=C24)S(=O)(=O)C5=CC=CC(=C5)C(=O)O
InChI
InChI=1S/C26H24N2O6S/c29-25(30)18-6-5-7-19(16-18)35(32,33)28-14-12-27(13-15-28)26(31)34-17-24-22-10-3-1-8-20(22)21-9-2-4-11-23(21)24/h1-11,16,24H,12-15,17H2,(H,29,30)
InChIKey
JMJNJTFJDUCRNL-UHFFFAOYSA-N
Compound name
3-[4-(9H-fluoren-9-ylmethoxycarbonyl)piperazin-1-yl]sulfonylbenzoic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

0
Patents

492.1355 Da
Monoisotopic Mass

3.4
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 493.14278 214.1
[M+Na]+ 515.12472 218.6
[M-H]- 491.12822 220.7
[M+NH4]+ 510.16932 220.8
[M+K]+ 531.09866 213.9
[M+H-H2O]+ 475.13276 205.1
[M+HCOO]- 537.13370 220.8
[M+CH3COO]- 551.14935 220.2
[M+Na-2H]- 513.11017 214.0
[M]+ 492.13495 215.8
[M]- 492.13605 215.8
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.