PubChemLite - Nsc692349 (C24H21F3N2O5)

Structural Information

Molecular Formula

SMILES

COC(=O)CC1C(N(C2=CC=CC=C12)C(=O)C(F)(F)F)C3=C(C4=CC=CC=C4N3)CC(=O)OC

InChI

InChI=1S/C24H21F3N2O5/c1-33-19(30)11-15-13-7-3-5-9-17(13)28-21(15)22-16(12-20(31)34-2)14-8-4-6-10-18(14)29(22)23(32)24(25,26)27/h3-10,16,22,28H,11-12H2,1-2H3

InChIKey

QDYXNOGDYCOUPU-UHFFFAOYSA-N

Compound name

methyl 2-[2-[3-(2-methoxy-2-oxoethyl)-1H-indol-2-yl]-1-(2,2,2-trifluoroacetyl)-2,3-dihydroindol-3-yl]acetate

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]+	475.14754	210.9
[M+Na]+	497.12948	218.8
[M-H]-	473.13298	212.9
[M+NH4]+	492.17408	221.1
[M+K]+	513.10342	213.7
[M+H-H2O]+	457.13752	201.2
[M+HCOO]-	519.13846	222.3
[M+CH3COO]-	533.15411	232.3
[M+Na-2H]-	495.11493	206.9
[M]+	474.13971	213.0
[M]-	474.14081	213.0

Adduct

m/z

Predicted CCS (Å²)

[M+H]+

475.14754

210.9

[M+Na]+

497.12948

218.8

[M-H]-

473.13298

212.9

[M+NH4]+

492.17408

221.1

[M+K]+

513.10342

213.7

[M+H-H2O]+

457.13752

201.2

[M+HCOO]-

519.13846

222.3

[M+CH3COO]-

533.15411

232.3

[M+Na-2H]-

495.11493

206.9

[M]+

474.13971

213.0

[M]-

474.14081

213.0

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

Nsc692349

Structural Information

2D Structure

Profile

Predicted Collision Cross Section

Literature stripe

Patent stripe