CID 18445703

Schembl3082744

Structural Information

Molecular Formula
C24H24FN3O8
SMILES
COC1=C(C=C2C(=C1)CC3=C2N(N=C3NC4=CC(=CC=C4)F)C5C(C(C(C(O5)C(=O)O)O)O)O)OC
InChI
InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)28(27-22(14)26-12-5-3-4-11(25)8-12)23-20(31)18(29)19(30)21(36-23)24(32)33/h3-5,7-9,18-21,23,29-31H,6H2,1-2H3,(H,26,27)(H,32,33)
InChIKey
SAGRGZOVMGNLOV-UHFFFAOYSA-N
Compound name
6-[3-(3-fluoroanilino)-6,7-dimethoxy-4H-indeno[2,1-d]pyrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

6
Patents

501.15475 Da
Monoisotopic Mass

1.8
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16203 212.8
[M+Na]+ 524.14397 219.2
[M-H]- 500.14747 217.9
[M+NH4]+ 519.18857 218.3
[M+K]+ 540.11791 216.7
[M+H-H2O]+ 484.15201 204.8
[M+HCOO]- 546.15295 222.1
[M+CH3COO]- 560.16860 240.6
[M+Na-2H]- 522.12942 208.1
[M]+ 501.15420 215.1
[M]- 501.15530 215.1
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.