PubChemLite - Schembl3082744 (C24H24FN3O8)

Structural Information

Molecular Formula

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[1,2-c]pyrazol-1-yl]-3,4,5-trihydroxyoxane-2-carboxylic acid

Related CIDs

2D Structure

Predicted Collision Cross Section

m/z: mass to charge ratio of the adduct.
Predicted Collision Cross Section (CCS) values (Å²) per adduct calculated using CCSbase.
Adduct	m/z	Predicted CCS (Å²)
[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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Schembl3082744

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe