CID 18445712

Schembl4049339

Structural Information

Molecular Formula
C24H24FN3O8
SMILES
COC1=C(C=C2C(=C1)CC3=C2NN=C3N(C4C(C(C(C(O4)C(=O)O)O)O)O)C5=CC(=CC=C5)F)OC
InChI
InChI=1S/C24H24FN3O8/c1-34-15-7-10-6-14-17(13(10)9-16(15)35-2)26-27-22(14)28(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
SEOXPQXQARYLQL-UHFFFAOYSA-N
Compound name
6-(N-(6,7-dimethoxy-1,4-dihydroindeno[2,1-d]pyrazol-3-yl)-3-fluoroanilino)-3,4,5-trihydroxyoxane-2-carboxylic acid
Related CIDs

2D Structure

compound 2d structure
1
Annotation Hits

0
References

3
Patents

501.15475 Da
Monoisotopic Mass

2.1
XlogP (predicted)

Profile

Predicted Collision Cross Section

Adduct m/z Predicted CCS (Ų)
[M+H]+ 502.16203 211.2
[M+Na]+ 524.14397 216.4
[M-H]- 500.14747 216.0
[M+NH4]+ 519.18857 216.2
[M+K]+ 540.11791 214.5
[M+H-H2O]+ 484.15201 203.2
[M+HCOO]- 546.15295 219.6
[M+CH3COO]- 560.16860 240.1
[M+Na-2H]- 522.12942 206.3
[M]+ 501.15420 212.5
[M]- 501.15530 212.5
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.