PubChemLite - Schembl4049339 (C24H24FN3O8)

Structural Information

Molecular Formula

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[1,2-c]pyrazol-3-yl)-3-fluoroanilino)-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	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

Adduct

m/z

Predicted CCS (Å²)

[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 (Å²) per adduct calculated using CCSbase.

Schembl4049339

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe